Search

The electronic structure of the 11B1u and 12B3u excited electronic states of the tetracyanoquinodimethane (TCNQ) neutral and its charged derivative are studied within the framework of complete active space self-consistent field (CASSCF) and Becke's three-parameter hybrid method with Lee–Yang–Parr correlation functional (B3LYP) methods applied to the level aug-cc-p-VDZ basis set. Both CASSCF/aug-cc-p-VDZ and B3LYP/aug-cc-p-VDZ treatments provide the ground-state and the excited state geometries; these are then used to assess the Franck–Condon (FC) parameters in the 11B1u state of the neutral TCNQ and in the 12B3u state of the TCNQ monoanion. The quality of numerical results is then tested on the base of available experimental near-resonance and resonance Raman data. The studies are performed in terms of the vibronic model, which takes both FC and mode-mixing (Dushinsky) effects into account. This somewhat simplified vibronic model leads to very good agreement between the theory and the Raman experiments concerning both neutral TCNQ and its monoanion. In particular, the calculated excitation profiles of the ν2 = 2215 cm−1, ν4 = 1389 cm−1, ν5 = 1195 cm−1, and ν9 = 336 cm−1 fundamentals are shown to be in excellent agreement with those for the TCNQ monoanion. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006

A contemporary film on Christian antisemitism terms this centuries-long disease within the Church as a "shadow" on the cross. Recent Catholic documents have spoken in even stronger language. In 1989 the Pontifical Commission for Justice and Peace at the Vatican issued a major document on racism, in which it clearly placed antisemitism high on its list of continuing manifestations of racist ideologies. In point of fact, it called antisemitism the most tragic example of racism to appear in the twentieth century. Pope John Paul II has provided decisive leadership in the effort to conscientize the global community regarding the fundamental sinfulness of antisemitism. During a visit to Hungary in 1991, John Paul spoke of the urgent need for the Church to atone for its sin of antisemitism and to repudiate antisemitism as a great sin against humanity, a call he repeated in his book Crossing The Threshold of Hope. Over the years I have insisted in my writings that we cannot regard Nazism as simply the final and most gruesome form of classical Christian antisemitism. Hitler and his collaborators elevated antisemitism to a new level by setting it within a biological framework that totally dehumanized Jews, making them into vermin. Unlike the Christian version which aimed at marginalizing Jews and making them perpetually miserable as a supposed reminder of what happens to people who reject Christ, the Nazi version of antisemitism aimed at the total annihilation of the Jewish community worldwide. Both forms of antisemitism are fundamentally immoral. But a distinction needs to be maintained. But, despite my insistence on the need to differentiate classical Christian antisemitism from its Nazi version, any effort to disconnect the two totally, as the 1998 Vatican document on Shoah has, is equally in error. We must recognize that the widespread acquiescence and even collaboration with the Nazi effort to exterminate Jews was strongly influenced by the antisemitic legacy of Christianity. This legacy provided what I like to term "an indispensable seedbed" for the incubation of Nazism in European society. Nazi ideologues drew upon classical anti-Jewish church legislation in developing the legislation through which they dispossessed Jews of property and civil rights, and they made use of Christian-based cultural events such as the Oberammergau passion play to promote their attack on the Jewish community among the masses. In light of the very real involvement of classical Christian antisemitism with the Nazi onslaught against the Jews, Catholics today have a moral obligation in the post-Holocaust era to wipe out any remaining seeds of this antisemitism legacy still embedded within institutional Catholicism. There is need for spiritual Chemotherapy in this regard. Regrettably, Mel Gibson's The Passion of the Christ moves us in the opposite direction. It has become a carrier of traditional antisemitism even though it may not bring about immediate, direct attacks on the Jewish community. Its fundamental story line of a Jewish cabal pursuing Jesus relentlessly until its members were able to blackmail a weak-kneed Pilate into ordering his execution, the interjection of the blood libel curse from the gospel of Matthew (27:25), arguably the most toxic New Testament text historically in terms of undergirding Christian antisemitism, the use of devil imagery in connection with the Jews, and the total fabrication about the complete destruction of the Temple at the time of Jesus' death are all repetitions of classical antisemitic themes which Mel Gibson has brought back to the forefront. This is especially troubling in view of the marketing of the film as a DVD for use in Christian education. Fortunately a recent communique issued from the United States Conference of Catholic Bishops and the National Council of Synagogues does warn teachers about using the DVD without incorporating into classroom presentations the official teachings of the Catholic Church on Jews and Judaism found in the several documents issued from Rome since the II Vatican Council. …

The high-resolution laser-induced fluorescence (LIF) electronic spectrum associated with the 1 1 A g →1 1 B 1u transition in the perylenetetracarboxylic-dianhydride (PTCDA) molecule is discussed in terms of time-dependent density functional theory at TD-B3LYP/4-31G and TD-B3LYP/cc-pVDZ levels. It is shown that the simple vibronic model based on the displaced harmonic oscillators leads to quite reasonable agreement with the LIF experiment, even if some discrepancies occur. The results of TD-B3LYP/cc-pVDZ computations are compared to those obtained earlier within density-functional tight-binding (DFTB) approximation. We argue that the DFTB approach is inadequate to account correctly for the observed intensity distributions in the absorption spectra associated with the 1 1 A g →1 1 B 1u transition in the PTCDA molecule.

The visible and near UV absorption spectra of the 1,3-dicyanomethylene croconate anion radical are discussed in terms of density functional theory (DFT) and the complete active space (CASSCF) method employed with augmented cc-pVDZ basis set. It is shown that the three transitions 1 2 B 1 →2 2 A 2 , 1 2 B 1 →2 2 B 1 and 1 2 B 1 →3 2 B 1 shape the absorption in the near UV region. The FC activity in the most intense 1 2 B 1 →2 2 A 2 near UV transition was shown to be quite modest. On the other hand the near visible absorption of the croconate derivative is shown to be due to 1 2 B 1 →1 2 A 2 transition accompanied by a short progression of v5(a1)=1567 cm−1 mode.

The electronic structure of the low-energy states of 1,4,5,8-naphthalenetetracarboxy diimide ( 1 ) is investigated in terms of CASSCF method. At this level of approximation the Franck–Condon (FC) parameters were evaluated for the 13 totally symmetric modes of ( 1 ) molecule in its dipole-allowed low-energy 1 1 B 2 u and 1 1 B 3 u electronic states. These parameters are then employed to simulate the vibrational structures of absorption and fluorescence spectra of N , N ′ -dibutyl ( 2 ) and N , N ′ -bis-hydroxypropyl ( 3 ) derivatives of naphthyl diimides measured in the region corresponding to the low-energy 1 1 A g → 1 1 B 2 u and 1 1 A g → 1 1 B 3 u overlapping transitions.

In the Experimental Methods section, second paragraph, last sentence of the original article the value for the resistivity of pure copper is incorrect. The correct value is 1.7241 µΩ-cm.

The absorption and circular dichroism (CD) spectra of (-)-2,2'-dimethyl-4,5-(1-naphthyl)-1,3-dioxolane (DND) were studied in the energy region 30,000 cm(-1) to 50,000 cm(-1). The DND ketal is treated as a naphthalene dimer and its spectra are interpreted in terms of a vibronic dimer model which includes the (1)L(a) and (1)B(b) states of the naphthalene chromophore. To fix the most stable conformation of DND molecule, the MNDO/AM1, RHF/6-31G, and SVWN5, BPW91 methods are employed with 6-31G and 6-31G(d',p') basis sets. All the methods are shown to yield the DND geometry that is entirely consistent with the CD and absorption spectra studied.

The electronic structure of the low-energy states of the pyromellitic diahydride (PMDA) anion is investigated in terms of the VWN (Vosco–Wilk–Nusair) the BP (Becke–Perdew) and the B3LYP density functional (DF) methods employed with 6-31G * basis sets. All the methods are shown to reproduce correctly the absorption and resonance Raman spectra in the region corresponding to the low-energy 1 2 A u →1 2 B 3g transition. The discrepancies between the theory and experiment are attributed to a (weak) Dushinsky effect predominately due to a mixing of the ν 3 =1593 cm −1 and ν 4 =1342 cm −1 vibrations in the 1 2 B 3 g state of the PMDA radical.

The electronic structure of the low-energy states of pyromellitic diahydride (PMDA) anion is investigated in terms of density functional theory (DFT). The studies are carried out with a use of the ...

The absorption and resonance Raman (RR) excitation profiles (EPs) of ν 2 =2192 cm −1 , ν 4 =1389 cm −1 , ν 5 =1195 cm −1 and ν 9 =336 cm −1 fundamentals in the excitation region corresponding to 1 2 B 1g →1 2 B 2u transition in the tetracyanoquinodimethane (TCNQ) anion are studied in terms of vibronic model based on the Franck–Condon (FC) effect. The studies are carried out in terms of the local spin density Vosco–Wilk–Nusair (VWN) and the nonlocal spin density Becke–Perdew (BP) density functional theory (DFT) scheme applied with the double numerical functions augmented by polarization functions (DNP). The BP/DNP method leads to FC parameters, which only roughly correspond to those required to reconstruct the absorption and RR spectra. On the other hand, the VWN method is shown to offer reasonable, even if approximate, scheme to study the RR spectra of the TCNQ anion under resonance with the 1 2 B 1g →1 2 B 2u transition.

The effect of crystallinity on the ability of a hydrocarbon to resist attachment to marine fouling organisms has been investigated. Polymers composed only of carbon and hydrogen were casted or extruded and were characterized by Fourier transform infrared spectroscopy, differential scanning calorimetry, and contact angle measurements. The polymers were immersed in Chesapeake Bay and evaluated at monthly intervals. All materials accumulated barnacles, algae and slime. During periods of most active growth, the polymers required moderate scraping for cleaning, but were restored to their original appearance usually with little or no damage. Fouling of the films was not influenced by their content of crystallinity.

Churches and the Holocaust: Unholy Teaching, Good Samaritans and Reconciliation, by Mordecai Paldiel. Jersey City, NJ: KTAV, 2006. 443 pp. $39.50. Mordecai Paldiel is arguably the foremost authority on the history of Righteous Persons during the Shoah. This volume brings that vast store of information along with the archival material at Yad VaShem into a coherent narrative about Christian clergy who undertook rescue efforts. This is certainly the definitive summary of what is known today about the clergy rescuers of Jews during the Holocaust. It is required reading for any would-be or present scholar of the Holocaust and a necessary addition to any library on the Holocaust whether personal or institutional. After a brief overview of Paldiel's perspectives on Christian-Jewish relations during the many centuries prior to the Shoah, he lays out all existing information about the rescue efforts of clergy in specific countries and regions (e.g., the Balkans) throughout Europe. Paldiel then concludes the volume with two chapters in which he offers some overarching reflections on the roots of rescue and takes up post-Holocaust issues such as the anti-Judaic heritage of Christianity in the post-Shoah world and the significance of statements by the Catholic and Protestant churches on the relationship with Jews over the past forty years. An extensive set of notes, a comprehensive bibliography and an alphabetical list of clergy rescuers identified by their respective Christian denomination (Catholic/Protestant/Orthodox) round off the book. There is little question this masterful work bringing together years of research by Paldiel and his colleagues at Yad VaShem will remain a standard reference work in Holocaust studies for years to come. At the outset of the volume Paldiel sets forth its basic purpose: to understand how certain clergy were able to overcome what seems to him an endemic feature of the Christian philosophy of history, i.e., an inherent drive which, when pushed to an extreme, leads to the justification, if not to the incitement, of Jewish extermination. So this work is more than merely a chonicle of what clergy did to save Jews and where they did it, although often it reads that way. It does offer some interpretation of classical Christian attitudes towards Jews and Judaism as well as reflections on what actually motivated rescue efforts. Having endorsed the book as an extremely useful resource for detailed factual infotmation about clergy rescuers in virtually every part of Europe, I must note some limitations and even some small scholarly flaws. As to the latter, though minor, they indicate a measure of scholarly laxity. The noted popular writer on Christian antisemitism and the Holocaust James Carroll is named on several occasions as "John Carroll." And the distinguished scholar on Polish-Jewish relations Antony Polansky is identified as a "Polish publicist." It is unclear whether this is intended as a putdown of Polansky's comprehensive work over the years on Polish-Jewish relations or simply an error. …

The vibrational structure of the 1 2 A u ( D 0 )→1 2 B 1 g ( D 3 ) and 1 2 A u ( D 0 )→2 2 B 1 g ( D 4 ) bands in the absorption spectrum of the naphthalene cation is studied in terms of vibronic coupling theory. The model calculations supported by the FORS MCSCF type computations show that the vibrational structure of the 1 2 A u ( D 0 )→1 2 B 1 g ( D 3 ) band observed at ca. 21000 cm−1 is due to Franck–Condon and vibronic interactions introduced by the totally symmetric modes in the 1 2 B 1 g ( D 3 ) and 2 2 B 1 g ( D 4 ) states of the naphthalene cation. The strongest vibronic effect was found to arise in four modes with the ground state frequencies: ω1=514 cm−1 (CCC bending), ω2=725 cm−1 (skeletal breathing), ω5=1413 cm−1 (CC stretching) and ω7=1604 cm−1. On the other hand, the band-shape corresponding to the 1 2 A u ( D 0 )→2 2 B 1 g ( D 4 ) transition located at ca. 25000 cm−1 is very slightly affected by the vibronic coupling. For this transition the vibrational structure is predominately due to FC activity of ω1=514 cm−1, ω2=725 cm−1 and ω3=1037 cm−1 modes of the naphthalene cation. The estimates suggest that certain anomalies observed in the (weak) absorption bands of many cations and anions might be attributed to a competition between the vibronic coupling and Franck–Condon effects.

The Franck–Condon (FC) effects in the low-energy states of the C10H8+ radical are investigated in terms of ab initio FORS (full optimized reaction space) and SDE (single and double excitations) MCSCF calculational scheme applied with Dunning's double-zeta (DZV) basis set. This scheme is used to determine the excitation energies, the transition dipole moments and displacement (Franck–Condon) parameters for the three low-energy dipole-allowed 1 2 A u (D0)→ 1 2 B 3 g (D2), 1 2 A u (D0)→ 1 2 B 1 g (D3) and 1 2 A u (D0)→ 2 2 B 1 g (D4) transitions. The results of FORS MCSCF computations are compared to the QCFF/PI+CI and ROHF/3-21G results reported most recently for the C10H8+ radical. The resonance Raman (RR) spectra available in the region corresponding to the lowest-energy dipole-allowed 1 2 A u (D0)→ 1 2 B 3 g (D2) transition are discussed in some detail in the non-empirical fashion.

The absorption and circular dichroism spectra of PCP (peridinin–chlorophyll a protein) light-harvesting complexes from Glenodiniumsp. and Gonyaulaxpolyedra are studied in terms of vibronic coupling theory. Analysis based on a tetramer model allows the determination of the relative positions of peridinin molecules in the PCP complexes studied. The tetrameric arrangementof four peridinins around the chlorophyll a is suggested to favour the efficient transfer of energy from the peridinin to thechlorophyll. The simple arguments presented suggest that the energy transfer from peridin to chlorophyll might occur from theΨ1± states of the peridinin tetramer to the Bx, and By states of the chlorophyll a.

Intersecting Pathways: Modern Jewish Theologians in Conversation with Christianity, by Marc A. Krell. Oxford/New York: Oxford University Press, 2003. 200 pp. $39.95. For the past several decades a number of Christian scholars such as Paul van Buren, A. Roy Eckardt, and Franz Mussner have probed in some depth Christianity's interaction with Judaism. Until very recently (with a few exceptions) Jewish religious scholarship has not shown much interest in Christian thought. But with the emergence of the first major Jewish document on Christianity, Dabru Emet, a number of leading Jewish scholars have begun to turn their attention to the impact that Christianity may have exercised on Jewish thought. Marc Krell has been in the forefront of this new Jewish interest in Christian thinking. He has deepened that interest in this volume, in which he analyzes the writings of four major Jewish scholars-Hans Joachim Schoeps, Franz Rosenzweig, Richard Rubenstein, and Irving Greenberg-in terms of their encounter with the Christian tradition. Krell's analysis is not confined to a comparison based on theological ideas alone. Rather he also examines Christianity's impact on Jewish theology through the lens of cultural criticism. Krell argues for what he terms a "dialectical symbiosis" in the construction of Jewish and Christian identities over the centuries, whether that symbiosis is made explicit or remains unrecognized. Following the interpretation of Daniel Boyarin regarding Jewish-Christian co-emergence, Krell underlines the ambiguous and often contrdictory nature of the Jewish-Christian relationship throughout the course of history. On various occasions, whether in the era of Sr. Augustine or in the time of Moses Mendelssohn, Jews and Christians have exploited each other's narratives on the path to asserting their distinctive identities. Krell contends that it is possible to demonstrate a pattern in which Jewish theologies emerge our of a religious and cultural interchange with Christianity. The four scholars he has selected to study reveal an openness to Christian thought that goes beyond the outlook of most of their contemporaries. But, despite their receptivity to Christian perspectives, they also reveal a tendency to revive certain classical polemical positions, even if inadvertently, in the construction of their theological positions. Krell begins his formal analysis with an outstanding exception to the general Jewish scholarly indifference to Christian thought-Franz Rosenzweig. Yet, he persuasively shows that Rosenzweig, despite his seeming positive outlook on Christianity, in the end opts for a model of Jewish superiority that runs directly counter to Christianity's traditional claims in that regard. …

Coatings designed for applications as non-toxic non-fouling coatings have been prepared. Conventional coatings used in this application suffer from lack of adhesion to the substrate and lack of mechanical strength. Both of these detriments were overcome in this work by using a two-coat system: a basecoat which provides adhesion to the substrate, mechanical strength, and reactivity with the topcoat, and a topcoat which provides a non-toxic antiadhesive surface to discourage attachment of marine organisms. Five examples of such two-coat systems are described, in which the basecoat is a polybutadiene or urethane, and the topcoat is a silicone or hydrocarbon.

Resonance Raman spectra in the region corresponding to the 2 A u ( D o ) → 1 2 B 3 g ( D 2 ) electronic excitation of the naphthalene cation (C 10 H 8 + ) are studied in terms of a model based on Franck-Condon (FC) effects. This simple model correctly accounts for the RRS spectra and yields FC parameters which correspond to those obtained from ab initio MCSCF computations. Computed FC activities of nine totally symmetric modes in the 2 B 3g (D 2 ) and 2 B 2g (D 4 ) states of the C 10 H 8 + radical are discussed and compared to experiment and earlier theoretical based studies on the ROHF/3-21G approach.

The circular dichroism (CD) spectra of the (9R,10R,21R,22R)-9,10,21,22-tetramethyl-9,10,21,22-tetrahydro-7H,12H,19H,24H-dinaphtho [1.8-f,g:1′.8′-o,p] tetraoxacyclooctadecin molecule is studied in terms of a dimer model which includes the interstate mixing of the chromophore (naphthalene) electronic states. The experimental CD spectrum corresponding to the 1La state of naphthalene shows a strong solvent effect when going from isooctane solvent to acetonitrile solvent. This effect is studied and explained as a result of changes in the interstate mixing effect.

Since Vatican II’s Nostra aetate christian scholars have put forth various models for the new Christian perspective on the Jewish People and continuing in a covenantal relationship with God after the Christ Event. These models originally fell into two basic categories known as the single and double covenants. More recently there have been efforts to find new ways of articulating the linkage as well as the distinctiveness between Jews and Christians. Incarnational Christology appears provide the best foundation for this within Christianity, especially since a few Jewish scholars have begun to explore incarnationalism in Judaism.

A simple model is formulated which allows for study of the Raman excitation profiles and depolarization dispersion curves of fundamentals and overtones of Franck–Condon and pseudo‐Jahn–Teller active modes in substituted benzenes in the resonance with the analogs of the 1 A1g→1 B2u and 1 A1g→1 B1u transitions of benzene. Three excited electronic states and three vibrational modes are taken into account. Of the former, one represents the B state whereas the other two are the components of the degenerate 1 E1u state of benzene. Of the latter, one is the analog of the ring breathing mode ν1 whereas the two others are analogs of the two components of the e2g mode responsible for the vibronically induced moment of the optical transition to the B state (ν8 mode for the 1 B1u state). The substituent effect is introduced by an electronic matrix element which mixes the B state under consideration with one of the orbital components of the E state. Resonance Raman spectra resulting from the model are discussed in the...

The demand for increasing numbers of electrical contacts within the same connector footprint continues to drive contact pitches below 1mm and normal forces below 25 grams. The size reduction of contacts needed to keep pace with miniaturization is approaching the limits of traditional stamping and forming manufacturing processes. This work investigates the formation and properties of a novel spring contact produced from a pre-formed 51mm diameter wire. The resulting double helical contact springs provide a normal force of ~ 25 grams at a 0.25 mm compression, an elastic working range of 0.23mm, and stable electrical performance at ~ 5 grams force. Prototype sockets validated the functionality of the helical contacts in a fine pitch array, and demonstrated the potential for pitches down to 0.65 mm.

Two models are presented which we have used to reproduce experimental data, such as Raman excitation profiles and the dispersion of the depolarization ratio of totally symmetric fundamentals, in the excitation range of resonance Raman scattering of cis-polyacetylene. The first model works in the diabatic approach of the vibronic coupling theory, and considers a solvent-induced symmetry lowering as a probable mechanism for inducing scattering of totally symmetric motions into a forbidden electronic transition. The second one is based on the theory developed by Korenowski, Ziegler, and Albrecht and assumes that even dipole-forbidden electronic states are possible sources for the Raman-intensity enhancements and for the dispersion of depolarization ratios when a vibrational mixing mode produces vibronic coupling between forbidden and allowed electronic states. Both models seem to be suitable, even if with some differences, for fitting our experimental results for two totally symmetric motions of a soluble form of cis-polyacetylene.

A series of acrylic terpolymers containing varying concentrations of crosslinkable glycidyl, spirobislactone, and hydroxyl pendant groups was prepared by radical chain polymerization. The glass-transition temperatures and weight average molecular weights of the terpolymers span broad ranges and can be independently selected by control of monomer composition. Cross-linking at 210°C was monitored by infrared spectroscopy. The rate and extent of reaction of spirobislactone groups were found to be greater than those for glycidyl groups. The activation energies of the spirobislactone and glycidyl reactions in the range between 160 and 210°C were calculated by Arrhenius treatment of the curing kinetics and found to be 31.0 ± 1.1 kJ mol−1 and 59.1 ± 1.2 kJ mol−1, respectively. The double ring opening reaction of the spirobislactone groups has no effect on the volume of the cross-linked polymers. © 1994 John Wiley & Sons, Inc.

In an address to the annual meeting of the Catholic Theological Society of America in 1986 the Canadian theologian Gregory Baum, who served as an expert at Vatican Council II and worked on the Council document Nostra Aetate, argued that "the Church's recognition of the spiritual status of the Jewish religion is the most dramatic example of doctrinal turn-about in the age-old magisterium ordinarium to occur at the Council." For centuries Western Christian theology, beginning with that of most of the major second century Church Fathers, was infected with a viewpoint which saw the Church as replacing "old" Israel in the covenantal relationship with God. This replacement theology relegated Jews to a miserable and marginal status which could be overcome only through conversion.

Recently the global Catholic-Jewish dialogue has experienced considerable tension, particularly over certain decisions made by the Vatican. While some of these tensions which focused on the Bishop Williamson affair and the Pope's revision of the Tridentine Good Friday prayer have subsided, a residue remains that will require continued frank discussions. This afternoon, in the brief time I have, I will not recite these controversies which have received much press attention. Rather, I will focus on several more positive developments.

Theoretical analysis of the vibrational magnetic moments for the four T 1u fundamental vibrational states of the C 60 fullerene molecule is reported. An attempt to determine these moments is made in terms of a theory which includes both mechanical and vibronic contributions. At this level the theory leads to magnetic moments which are consistent in sign and relative magnitude with those measured for ν 3 =1183 cm −1 and ν 4 =1430 cm −1 vibrations of C 60 using magnetic vibrational circular dichroism. Predictions for the lower energy vibrations at ν 1 =528 cm −1 and ν 2 =577 cm −1 are also provided. The moments of these latter transitions appear to arise almost totally from the mechanical (ground state) terms in the theory while those of higher energy modes have both vibronic and mechanical contributions. For the ν 4 vibration the absolute magnitude of the combined vibronic and nuclear contributions was found to be larger than found in MVCD experiment. This may be due to the severe approximations implicit in the SCFPPP-CI method used.

Structural dynamics of bee communities was described in the heath area subject to succession of coniferous forest Peucedano-Pinetum. As pine trees successively overgrew the area, two-threefold decrease in the number of species was observed. Flowering of heather increased the food attractiveness of the heath for species of social bees. Stabilization of the structure of bee communities in the heath was observed as a consequence of placing a portable apiary.

The aim of this research was to investigate the process of colonization in wooden nest boxes for birds by the wasp Dolichovespula saxonica [F.] in the forest reserve “Las Piwnicki” during 1986-1987. About 69% of 150 nest boxes were colonized (36% by D. saxonica) in 1986 and 35% (10% by D. saxonica) in 1987. Parasite Shecophaga vesparum Court was observed inside small cell nests (SC) and large cell nests (LC) in the ratio of 5(SC) : 3(LC). During the two seasons, the decrease in the number of parasited nests followed with the ratio of 10(1986) : 1(1987). Competition of the „wasp - wasp” type (VV) compared to other competition types, such as „wasp - bird” (VA) and different types with wasps (DT), was the most frequent one among the interactions and followed with the ratio 1(VV) : 7(VA) : 5(DT). The number and proportions of construction types of nests during the studied growing seasons seem to prove the regular and irregular development of the Dolichovespula saxonica colony.

The vibronic coupling theory is applied to study the absorption and circular dichroism (CD) spectra of bis-1,8-naphthalimide molecule considered as a dimer with 1,8-naphthalimide (NDI) chromophores. The stable configuration of that dimer was found with a help of density functional B3LYP/cc-pVDZ approach. The results of conformational analysis and the vibronic parameters derived from B3LYP/aug-cc-pVDZ and PBE0/aug-cc-pVDZ computations have led to the CD and absorption spectra, which are in very good agreement with the experimental spectra observed for the excitation energy corresponding to 1 A 1 → 2 A 1 and 1 A 1 → 1 B 1 overlapping transitions in the chromophore.

The theoretical of magnetic vibrational circular dichroism (MVCD) A terms is reported for the degenerate ν9 and ν10 vibrations of sym-C6H3X3 (X=D, Cl, Br) molecules. An attempt to determine the A1/D0 ratios for A′1→E′(ν9) and A′1→E′(ν10) fundamentals is made in terms of a theory which includes both mechanical and vibronic contributions to MVCD and absorption spectra.

The structure of the social wasp communities was studied in the forest areas of the Karkonosze Mts. transformed by acid rains in 1989 and 1994. A significant increase of species diversity (H') was observed in the season of the even year, which resulted from the increased competing interactions between queen mothers. Whereas the distribution of the species' number decreased together with the altitude proportionally to natural distribution of the species' number recorded in the Tatra Mts. On the other hand, the only significantly increased value in the dynamics of Vespinae density in vegetation zones of the Karkonosze Mts. was recorded for the lower subalpine forest. While observing the progressing successive restoration of forests, one can assume that the recorded structural changes in communities of social wasps represent their transitional state.

In high frequency signal packaging, the plastic dielectric material takes on an increasingly important role in the performance of the signal transmission. Variations within the plastic can occur as a result of a number of manufacturing and environmental processes. These variations can be sufficient to change the dielectric properties. The extent of change to the dielectric properties of polymer materials as a result of controlled variations to major filler additives, moisture and temperature has been investigated. The combined effects of moisture and temperature can cause changes to the dielectric constant of certain materials by more than 30 %.

The magneto-optical properties in low energy 1 1 B 2u and 1 1 B 3u states of 1,4,5,8-naphthalenetetracarboxy dianhydride (NTCDA) are examined in terms of time-dependent density functional theory at TD-B3LYP/aug-cc-pVDZ and TD-SVWN/aug-cc-pVDZ levels. The Franck–Condon (FC) analysis performed for two 1 1 A g → 1 1 B 2u and 1 1 A g → 1 1 B 3u overlapping transitions led to excellent agreement between the theory and experiment providing that the calculated absorption and MCD spectra are confronted with those measured in chloroform. We argue that absorption and MCD spectra measured in ethanol solution and already known in literature do not characterize NTCDA molecule. Rather, these spectra diagnose a product of chemical reaction between NTCDA and ethanol solvent.

The role of symmetry in the A 1 -term characteristics of magnetic vibrational circular dichroism spectra of molecules of D 4 (D 4h ) and C 4v symmetry is discussed in order to derive a relationship between the, A 1 / D 0 ratios for a fundamental of a doubly degenerate vibration and certain combination transitions. It is demonstrated that the A 1 / D 0 ratio for the (e) fundamental is equal to those of (e+a 1 ) and (e+a 2 ) combination bands. For the (e+b 1 ) and (e+b 2 ) combination bands the ratios A 1 / D 0 were found to be equal in magnitude but of opposite sign to that of the fundamental. This behavior, which is largely model independent, is shown to result entirely from the symmetry of vibrations involved in the combination transitions.

A combined DFT/TDDFT approach has been applied for calculating the Huang-Rhys (HR) parameters along the totally symmetric normal coordinates for the 1(1)A(g)(1(1)A(1))--1(1)B(u) (1(1)B(2)) electronic transition in a series of oligothiophenes containing from 2 to 6 thiophene rings. The calculations required optimized molecular geometries for both the ground state and the excited molecular state. The excited state geometry optimization was carried out by means of the time-dependent density functional theory (TDDFT) based methodology implemented in the Turbomole 5.9 (1) package of programs. The results for the three smallest oligothiophenes were verified by generating the theoretical vibronic structures and comparing them with the high-resolution fluorescence spectra measured for matrix-isolated molecules. For bithiophene a comparison was also made of the theoretical results obtained for different basis sets and the most popular exchange-correlation functionals. The best results were then confronted with the HR parameters based on the molecular geometries calculated at the CASSCF level of theory. The results obtained within the DFT/TDDFT approach are in very good agreement with the available experimental data for bithiophene, terthiophene, and quaterthiophene molecules.

Franck–Condon (FC) and vibronic coupling effects in the excited 11B2 and 21A1 states of the 1,3-dicyanomethylene croconate (LD) dianion are studied using CASSCF and B3LYP methods on the aug-cc-pVDZ basis set level. The study concerns with the resonance Raman spectra measured for the laser excitation energies corresponding to the low-energy 11A1 → 11B2 and 11A1 → 21A1 transitions in the LD dianion absorption. It is shown that the main features of the empirical Raman spectra are clearly due to FC effect in the 11B2 and 21A1 states. We argue that certain features, like these observed at 495 cm−1 and 760 cm−1 may represent fundamentals of b2-symmetry modes enhanced because of vibronic coupling between 11B2 and 21A1.