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2. Spontaneous Electron Emission Versus Dissociation in Internally Hot Silver Dimer Anions

Author

Jasik, Patryk, Franz, Jan, Kędziera, Dariusz, Kilich, Tymon, Kozicki, Jan, and Sienkiewicz, Józef E.

Subjects
Physics - Chemical Physics, Physics - Atomic Physics, Physics - Computational Physics
Abstract

Referring to a recent experiment, we theoretically study the process of a two-channel decay of the diatomic silver anion (Ag$_2^-$), namely the spontaneous electron ejection giving Ag$_2$ + e$^-$ and the dissociation leading to Ag$^-$ + Ag. The ground state potential energy curves of the silver molecules of diatomic neutral and negative ion were calculated using proper pseudo-potentials and atomic basis sets. We also estimated the non-adiabatic electronic coupling between the ground state of Ag$_2^-$ and the ground state of Ag$_2$ + e$^-$, which in turn allowed us to estimate the minimal and mean values of the electron autodetachment lifetimes. The relative energies of the rovibrational levels allow the description of the spontaneous electron emission process, while the description of the rotational dissociation is treated with the quantum dynamics method as well as time-independent methods. The results of our calculations are verified by comparison with experimental data., Comment: The data that support the findings of this study are openly available in MOST Wiedzy at https://mostwiedzy.pl/en/open-research-data-series/niema,202103311024423091181-0/catalog

Published
2021
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3. Rotational state-changing collisions of C$_2$H$^-$ and C$_2$N$^-$ anions with He under interstellar and cold ion trap conditions: a computational comparison

Author

Franz, Jan, Mant, Barry, González-Sánchez, Lola, Wester, Roland, and Gianturco, Franco A.

Subjects
Physics - Chemical Physics
Abstract

We present an extensive range of quantum calculations for the state-changing rotational dynamics involving two simple molecular anions which are expected to play some role in evolutionary analysis of chemical networks in the Interstellar environments, C$_2$H$^-$($X^1\Sigma^+$) and C$_2$N$^-$ ($X^3 \Sigma^-$) but for which inelastic rates are only known for C$_2$H$^-$. The same systems are also of direct interest in modelling selective photo-detachment (PD) experiments in cold ion traps where the He atoms function as the chief buffer gas at the low trap temperatures. This study employs accurate, \textit{ab initio} calculations of the interaction potential energy surfaces (PESs) for these anions, treated as Rigid Rotors (RR) and the He atom to obtain a wide range of state-changing quantum cross sections and rates at temperatures up to about 100 K. The results are analysed and compared for the two systems, to show differences and similarities between their rates of state-changing dynamics.

Published
2020
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4. Bayesian Surprise in Indoor Environments

Author

Feld, Sebastian, Sedlmeier, Andreas, Friedrich, Markus, Franz, Jan, and Belzner, Lenz

Subjects
Computer Science - Machine Learning, Computer Science - Computer Vision and Pattern Recognition, Statistics - Machine Learning
Abstract

This paper proposes a novel method to identify unexpected structures in 2D floor plans using the concept of Bayesian Surprise. Taking into account that a person's expectation is an important aspect of the perception of space, we exploit the theory of Bayesian Surprise to robustly model expectation and thus surprise in the context of building structures. We use Isovist Analysis, which is a popular space syntax technique, to turn qualitative object attributes into quantitative environmental information. Since isovists are location-specific patterns of visibility, a sequence of isovists describes the spatial perception during a movement along multiple points in space. We then use Bayesian Surprise in a feature space consisting of these isovist readings. To demonstrate the suitability of our approach, we take "snapshots" of an agent's local environment to provide a short list of images that characterize a traversed trajectory through a 2D indoor environment. Those fingerprints represent surprising regions of a tour, characterize the traversed map and enable indoor LBS to focus more on important regions. Given this idea, we propose to use "surprise" as a new dimension of context in indoor location-based services (LBS). Agents of LBS, such as mobile robots or non-player characters in computer games, may use the context surprise to focus more on important regions of a map for a better use or understanding of the floor plan., Comment: 10 pages, 16 figures

Published
2020
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10. Rotational state-changing collisions of C2H− and C2N− anions with He under interstellar and cold ion trap conditions: A computational comparison.

Author

Franz, Jan, Mant, Barry P., González-Sánchez, Lola, Wester, Roland, and Gianturco, Franco A.

Subjects
ION traps, ANALYTICAL chemistry, POTENTIAL energy surfaces, ANIONS, LOW temperatures
Abstract

We present an extensive range of quantum calculations for the state-changing rotational dynamics involving two simple molecular anions that are expected to play some role in the evolutionary analysis of chemical networks in the interstellar environments, C2H− (X1Σ+) and C2N− (X3Σ−), but for which inelastic rates are only known for C2H−. The same systems are also of direct interest in modeling selective photo-detachment experiments in cold ion traps where the He atoms function as the chief buffer gas at the low trap temperatures. This study employs accurate, ab initio calculations of the interaction potential energy surfaces for these anions, treated as rigid rotors, and the He atom to obtain a wide range of state-changing quantum cross sections and rates at temperatures up to about 100 K. The results are analyzed and compared for the two systems to show differences and similarities between their rates of state-changing dynamics. [ABSTRACT FROM AUTHOR]

Published
2020
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17. Der Einfluss akuter Alkoholintoxikation auf die posttraumatische Immunantwort nach Thoraxtrauma und hämorrhagischem Schock

Author

Franz, Jan-Niklas

Subjects
ddc:610
Abstract

Schwerverletzte Patienten folgen einem biphasischen Mortalitätsmuster, mit einem ersten frühen Mortalitätsgipfel aufgrund von schweren Verletzungen des zentralen Nervensystems oder durch massiven Blutverlust. Der zweite, später auftretende Traumatod ist mit einer immunologischen Dysregulierung verbunden, welche durch eine ausgeprägte Inflammation häufig im (Multi)-Organversagen endet. Insbesonders thorakale Verletzungen sowie das Erleiden eines hämorrhagischen Schocks prädisponieren den Organismus für die Entwicklung von pulmonalen Komplikationen im klinischen Folgevelauf. Alkohol spielt hierbei eine wichtige Rolle. In den vergangenen 15 Jahren hat sich zwar die Anzahl der „Alkoholunfälle“ mit Personenschaden reduziert, dennoch tritt Alkohol als eine der häufigsten Unfallursachen bei 18-34jährigen auf. Zudem hat Alkohol durch seine immunmodulatorischen Eigenschaften einen signifikanten Einfluss auf die Entwicklung und Prognose von (infektiösen) Komplikationen im klinischen Folgeverlauf. Verunfallte Patienten mit einer akuten Alkoholintoxikation zeigen im Vergleich zu chronisch Alkoholisierten eine verringerte 24-Stunden-Letalität nach Trauma. Die Studienlage zu den Hintergründen ist äußerst kontrovers, und stellt den Kern der vorliegenden Arbeit dar. Eine zentrale Rolle in der Genese der post-traumatisch inflammatorischen Immunantwort nehmen die Monozyten, sowie die Alveolarmakrophagen (AM) in der Lunge, aber auch zirkulierende polymorphonukleäre Leukozyten (PMNL) insbesondere neutrophile Granulozyten ein. Die Monozyten aktivieren bspw. über die Inflammasomassemblierung Caspase-1 (Pyroptose), die das inaktive Interleukin (IL)-1β in seine aktive Form prozessiert, aktiviert und seine Sezernierung induziert. Neutrophile Granulozyten, die ebenfalls durch inflammatorische und chemotaktische Reize aktiviert werden, infiltieren durch Modifikationen ihrer Oberflächenrezeptoren wie CD11b, CD62L und CD31 entzündetes Gewebe. Am Ort der „Schädigung“ weisen sie eine prolongierte Lebensspanne auf, und tragen durch ihre verstärkte Akkumulation so zu einem hyper-inflammatorischen Zustand bei. Folglich wird das eigene Gewebe geschädigt, was im Verlust der Zell- und Organintegrität enden kann. Die zugrundeliegenden Pathomechanismen wurden in diversen Studien mit der Aktivierung des Transkriptionsfaktors NF-κB assoziiert. Interessanterweise konnte die anti-inflammatorische Wirkung einer akuten Alkoholexposition mit der Hemmung des NF-κB, aber auch mit einer reduzierten Inflammasomassemblierung in vitro assoziiert werden. Für die Untersuchung der akuten Alkoholwirkung wurde ein klinisch relevantes double hit Modell bestehend aus stumpfen Thoraxtrauma und hämorrhagischem Schock mit anschließender Flüssigkeitstherapie (TxT+H/R) genutzt. Um den Einfluss von Alkohol auf die posttraumatische Immunantwort mit Fokus auf die Rolle der zirkulierenden neutrophilen Granulozyten und Monozyten in der Genese pulmonaler Schädigungen zu untersuchen, erfolgte im vorliegenden Modell eine akute Gabe von Ethanol (5 g/kg, 30%, EtOH) zwei Stunden vor Hämorrhagie und Reperfusion. Zwei Stunden nach Reperfusion wurden die inflammatorischen Prozesse und das Outcome der Tiere untersucht. Die Ergebnisse zeigen, dass TxT+H/R zu diffusen histopathologischen Lungenschäden führt, welche mit einer erhöhten Proteinkonzentration in der bronchoalveolären Lavage (BAL), verstärkten Infiltration des Lungengewebes mit PMNL sowie einer systemischen Aktivierung von neutrophilen Granulozyten und Monozyten verbunden war. Neutrophile Granulozyten zeigten eine signifikante Reduktion der Oberflächenexpression von CD62L und einen signifikanten Anstieg von CD11b und CD31; in zirkulierenden Monozyten konnte eine Inflammasomaktivierung durch direkten Nachweis der aktiven Caspase-1 gezeigt werden. Die Analyse der aktiven Effektorcaspasen der Apoptose Caspase-3 und -7 zeigte eine reduzierte Apoptose in zirkulierenden neutrophilen Granulozyten. Orale Gavage EtOH reduzierte signifikant die lokale Inflammation in der Lunge, welche mit einer verminderten PMNL Infiltration, verminderten IL-6 Genexpression und reduziertem BAL Proteingehalt einherging. Während die reduzierte Proteinkonzentration in der BAL durchaus für einen verminderten Lungenschaden spricht, war dieser histopathologisch nicht festellbar. Systemisch modulierte die akute EtOH-Gabe Oberflächenrezeptorexpression auf zirkulierenden neutrophilen Granulozyten, was deren reduzierte Aktivierung bestätigt. Die verminderte inflammatorische Aktivierung von zirkulierenden Monozyten und Granulozyten zeigte sich ebenfalls in der reduzierten Inflammasomaktivität. Wir konnten wichtige Erkenntnisse für das Verständnis der Genese von pulmonalen Komplikationen nach TxT und HS, sowie die immunmodulatorischen Eigenschaften von Alkohol auf das angeborene Immunsystem darstellen. Die akute Alkoholexposition reduzierte die systemische Immunantwort, welcher in diesem klinisch relevanten Kombinationstrauma vermutlich eine reduzierte lokale Inflammationsantwort folgte. In weiterführenden Studien sollten die zugrundeliegenden Signalwege, Einfluss der Traumachwere sowie der Schwere der Alkoholintoxikation untersucht werden.

Published
2021

18. Autocorrelation function for the chosen effective potential of the diatomic silver anion

Author

Jasik, Patryk, Franz, Jan, Kędziera, Dariusz, Kilich, Tymon, Kozicki, Jan, and Sienkiewicz, Józef

Subjects
rovibrational predissociation, spontaneous electron emission, lifetime, CCSD(T) method, potential energy curves, continuum orbitals, silver dimer, Ag2, quantum dynamics, nonadiabatic coupling
Abstract

The process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference coupled-cluster method with singles and doubles, and perturbative triples (CCSD(T)). The proper pseudopotential and optimized basis set are used in the presented approach. The interaction energies are corrected for the basis set superposition error (BSSE) by counterpoise (CP) correction. Based on the energies of rovibrational levels calculated using PECs, we are able to characterize the decay channels and compare our results with the experimental data. Having the ground state PEC of an anionic system, we calculate the quantum dynamics (QD) of the dissociation process, which allows us to calculate the widths and lifetimes of highly-lying rovibrational levels. The predissociation lifetimes for quasibond states with small widths of levels are treated with a time-independent approach. We also present the non-adiabatic coupling matrix element between chosen initial and final vibrational states of Ag2- and Ag2, which allow us to estimate the spontaneous electron emission lifetimes.

Published
2021
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19. The rovibrational energy levels of the diatomic silver anion and neutral silver dimer

Author

Jasik, Patryk, Franz, Jan, Kędziera, Dariusz, Kilich, Tymon, Kozicki, Jan, and Sienkiewicz, Józef

Subjects
rovibrational predissociation, spontaneous electron emission, lifetime, CCSD(T) method, potential energy curves, continuum orbitals, silver dimer, Ag2, quantum dynamics, nonadiabatic coupling
Abstract

The process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference coupled-cluster method with singles and doubles, and perturbative triples (CCSD(T)). The proper pseudopotential and optimized basis set are used in the presented approach. The interaction energies are corrected for the basis set superposition error (BSSE) by counterpoise (CP) correction. Based on the energies of rovibrational levels calculated using PECs, we are able to characterize the decay channels and compare our results with the experimental data. Having the ground state PEC of an anionic system, we calculate the quantum dynamics (QD) of the dissociation process, which allows us to calculate the widths and lifetimes of highly-lying rovibrational levels. The predissociation lifetimes for quasibond states with small widths of levels are treated with a time-independent approach. We also present the non-adiabatic coupling matrix element between chosen initial and final vibrational states of Ag2- and Ag2, which allow us to estimate the spontaneous electron emission lifetimes.

Published
2021
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20. Potential energy curves and spectroscopic parameters of the diatomic silver anion and neutral silver dimer

Author

Jasik, Patryk, Franz, Jan, Kędziera, Dariusz, Kilich, Tymon, Kozicki, Jan, and Sienkiewicz, Józef

Subjects
rovibrational predissociation, spontaneous electron emission, lifetime, CCSD(T) method, potential energy curves, continuum orbitals, silver dimer, Ag2, quantum dynamics, nonadiabatic coupling
Abstract

The process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference coupled-cluster method with singles and doubles, and perturbative triples (CCSD(T)). The proper pseudopotential and optimized basis set are used in the presented approach. The interaction energies are corrected for the basis set superposition error (BSSE) by counterpoise (CP) correction. Based on the energies of rovibrational levels calculated using PECs, we are able to characterize the decay channels and compare our results with the experimental data. Having the ground state PEC of an anionic system, we calculate the quantum dynamics (QD) of the dissociation process, which allows us to calculate the widths and lifetimes of highly-lying rovibrational levels. The predissociation lifetimes for quasibond states with small widths of levels are treated with a time-independent approach. We also present the non-adiabatic coupling matrix element between chosen initial and final vibrational states of Ag2- and Ag2, which allow us to estimate the spontaneous electron emission lifetimes.

Published
2021
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21. The spontaneous electron emission and rotational predissociation lifetimes of the diatomic silver anion

Author

Jasik, Patryk, Franz, Jan, Kędziera, Dariusz, Kilich, Tymon, Kozicki, Jan, and Sienkiewicz, Józef

Subjects
rovibrational predissociation, spontaneous electron emission, lifetime, CCSD(T) method, potential energy curves, continuum orbitals, silver dimer, Ag2, quantum dynamics, nonadiabatic coupling
Abstract

The process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference coupled-cluster method with singles and doubles, and perturbative triples (CCSD(T)). The proper pseudopotential and optimized basis set are used in the presented approach. The interaction energies are corrected for the basis set superposition error (BSSE) by counterpoise (CP) correction. Based on the energies of rovibrational levels calculated using PECs, we are able to characterize the decay channels and compare our results with the experimental data. Having the ground state PEC of an anionic system, we calculate the quantum dynamics (QD) of the dissociation process, which allows us to calculate the widths and lifetimes of highly-lying rovibrational levels. The predissociation lifetimes for quasibond states with small widths of levels are treated with a time-independent approach. We also present the non-adiabatic coupling matrix element between chosen initial and final vibrational states of Ag2- and Ag2, which allow us to estimate the spontaneous electron emission lifetimes.

Published
2021
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22. Non-adiabatic coupling elements between the diatomic silver anion and neutral silver dimer plus continuum electron

Author

Jasik, Patryk, Franz, Jan, Kędziera, Dariusz, Kilich, Tymon, Kozicki, Jan, and Sienkiewicz, Józef

Subjects
rovibrational predissociation, spontaneous electron emission, lifetime, CCSD(T) method, potential energy curves, continuum orbitals, silver dimer, Ag2, quantum dynamics, nonadiabatic coupling
Abstract

The process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference coupled-cluster method with singles and doubles, and perturbative triples (CCSD(T)). The proper pseudopotential and optimized basis set are used in the presented approach. The interaction energies are corrected for the basis set superposition error (BSSE) by counterpoise (CP) correction. Based on the energies of rovibrational levels calculated using PECs, we are able to characterize the decay channels and compare our results with the experimental data. Having the ground state PEC of an anionic system, we calculate the quantum dynamics (QD) of the dissociation process, which allows us to calculate the widths and lifetimes of highly-lying rovibrational levels. The predissociation lifetimes for quasibond states with small widths of levels are treated with a time-independent approach. We also present the non-adiabatic coupling matrix element between chosen initial and final vibrational states of Ag2- and Ag2, which allow us to estimate the spontaneous electron emission lifetimes.

Published
2021
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23. Extracellular vesicles as mediators and markers of acute organ injury: current concepts

Author

Weber, Birte, Franz, Jan-Niklas, Marzi, Ingo, Henrich, Dirk, Leppik, Liudmila, Weber, Birte, Franz, Jan-Niklas, Marzi, Ingo, Henrich, Dirk, and Leppik, Liudmila

Abstract

Due to the continued high incidence and mortality rate worldwide, there is a need to develop new strategies for the quick, precise, and valuable recognition of presenting injury pattern in traumatized and poly-traumatized patients. Extracellular vesicles (EVs) have been shown to facilitate intercellular communication processes between cells in close proximity as well as distant cells in healthy and disease organisms. miRNAs and proteins transferred by EVs play biological roles in maintaining normal organ structure and function under physiological conditions. In pathological conditions, EVs change the miRNAs and protein cargo composition, mediating or suppressing the injury consequences. Therefore, incorporating EVs with their unique protein and miRNAs signature into the list of promising new biomarkers is a logical next step. In this review, we discuss the general characteristics and technical aspects of EVs isolation and characterization. We discuss results of recent in vitro, in vivo, and patients study describing the role of EVs in different inflammatory diseases and traumatic organ injuries. miRNAs and protein signature of EVs found in patients with acute organ injury are also debated.

Published
2021

24. Influence of antibiotic management on microbial selection and infectious complications after trauma

Author

Schindler, Cora, Woschek, Mathias, Franz, Jan-Niklas, Störmann, Philipp, Henrich, Dirk, Marzi, Ingo, Schindler, Cora, Woschek, Mathias, Franz, Jan-Niklas, Störmann, Philipp, Henrich, Dirk, and Marzi, Ingo

Abstract

Background: The inflammatory response and post-traumatic complications like infections play an important role in the pathophysiology of severe injuries. This study examines the microbiological aspects in anti-infective treatment of trauma patients and their inflammatory response in post-traumatic infections complications. Patients and Methods: A retrospective analysis of prospectively collected data in trauma patients (ISS ≥ 16) over a 1-year period (01/2018 to 12/2018) is provided. Patient population was stratified into severely injured patients without post-traumatic infection (inf-PT), and severely injured patients who developed an infection (inf+PT).Results: Of 114 trauma patients, 45 suffered from post-traumatic infection during the first 10 days of hospitalization. Severely injured patients with concomitant traumatic brain injury (PT+TBI) showed the highest rate of post-traumatic infection. Pro-inflammatory reaction was tracked by levels of Interleukin (IL-)6 (day 3: inf+T 190.8 ± 359.4 pg/dL > inf-PT 56.2 ± 57.7 pg/mL (mean ± SD); p = 0.008) and C-Reactive-Protein (CRP, day 3: inf+PT 15.3 mg/dL > inf-PT 6.7 mg/dL, p = 0.001) which were significantly higher in trauma patients who develop an infectious complication and showed a significant positive correlation with the occurrence of infection. The leading entity of infection was pneumonia followed by infections of the urinary tract mainly caused by gram-negative Enterobacteriaceae. 67.5% of all trauma patients received single-shot antibiosis during initial care in trauma bay. The development of secondary colonization was not relevant positively correlated with single-shot antibiosis (r = 0.013, p = 0.895) and prophylactically calculated antibiotic administration (r = 0.066, p = 0.500).Conclusion: Severely injured trauma patients have an increased risk for development of infectious complications, which mainly is pneumonia followed by infection of the urinary tract mainly caused by gram-negative Enterobacteriacea

Published
2021

32. Beyond the helium buffer: 12C−2 rotational cooling in cold traps with H2 as a partner gas: interaction forces and quantum dynamics.

Author

Mant, Barry, Franz, Jan, Wester, Roland, and Gianturco, F. A.

Subjects
*QUANTUM theory, *QUANTUM scattering, *INELASTIC collisions, *POTENTIAL energy surfaces, *COOLING
Abstract

The scattering cross-sections and corresponding rate coefficients for rotationally inelastic collisions of 12 C 2 − ( 2 Σ g + ) with H 2 ( 1 Σ g + ) are presented over a broad range of cold-trap temperatures. They have been calculated using quantum scattering theory that employs a new ab initio potential energy surface. The rate coefficients for the inelastic processes in the anionic partner are used to model the thermalisation dynamics of 12 C 2 − using H 2 as a buffer gas, a trap partner which is found here to be far more efficient than the typical buffer gas He and even more so than when using Ar as a partner gas. The microscopic physics underlying these findings is discussed in some detail. We additionally compute and discuss 12 C 2 − quadrupole transitions by spontaneous emission and use the newly computed rates to show that the anion's rotational levels should be in local thermal equilibrium at typical interstellar conditions. [ABSTRACT FROM AUTHOR]

Published
2021
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35. Sprachstile in der Spätadoleszenz

Author

Franz Jan Timmermann and Dieter Ohlmeier

Abstract

Zusammenfassung Zentraler Aspekt dieser Arbeit ist eine Untersuchung uber das Sprachverhalten spatadoleszenter Jugendlicher in Therapieklarungsgesprachen (»probatorischen Sitzungen«), die analytische Kinder- und Jugendlichentherapeuten mit potenziellen Patienten fuhrten, um die Frage nach der Indikation »intersubjektiv« zu klaren. In allen Gesprachen wurde (deshalb) ein psychoanalytisches Arbeiten probehalber versucht. Ausgewertet wurden Transkripte von Tonbandaufzeichnungen in Bezug auf Gesprache mit Jugendlichen aus der Spatadoleszenz und zur Abgrenzung auch aus der Mittleren Adoleszenz. Die Fragestellung dieser Qualitativen Therapieforschung bezieht sich dabei auf die kognitive Organisation der Verbalisation aus psychoanalytischer und soziologischer Sicht. Dafur wurde ein sinnerschliesender, interpretativ-methodischer Zugang gewahlt. Durch diese heuristische Herangehensweise werden mehrere Phanomene des sprachlichen Handelns herausgefiltert und unterschieden; zunachst das Aufeinanderprallen der verschi...

Published
2015

37. Refined theoretical study of radiative association: Cross sections and rate constants for the formation of SiN.

Author

Gustafsson, Magnus, Antipov, Sergey V., Franz, Jan, and Nyman, Gunnar

Subjects
NUCLEAR cross sections, STATISTICAL association, RADIATION, SILICON nitride, QUANTUM theory, COLLISIONS (Physics), PHASE transitions, QUANTUM perturbations
Abstract

Radiative association of silicon mononitride (SiN) in its two lowest molecular electronic states is studied through quantum and classical dynamics. Special attention is paid to the behavior of the cross section at high collision energies. A modified expression for the semiclassical cross section is presented which excludes transitions to continuum states. This gives improved agreement with quantum mechanical perturbation theory at high energies. The high energy cross section is overestimated if conventional semiclassical theory is used. The modified semiclassical theory should be valid in general for radiative association transitions from an upper to a lower electronic state. We also implement a quantum dynamical optical potential method with the same type of modification. The rate coefficient is calculated using Breit-Wigner theory and the modified semiclassical formula for the resonance and direct contributions, respectively, for temperatures from 10 K to 20 000 K. A rapid decrease in the rate constant for formation of ground state SiN is observed above 2000 K which was not seen previously. [ABSTRACT FROM AUTHOR]

Published
2012
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39. [Creation of Speech in Adolescents]

Author

Franz Jan, Timmermann and Dieter, Ohlmeier

Subjects
Male, Adolescent, Verbal Behavior, Age Factors, Professional-Patient Relations, Personality Assessment, Vocabulary, Psychoanalytic Interpretation, Speech Acoustics, Psychoanalytic Therapy, Semantics, Narcissism, Humans, Female, Defense Mechanisms
Abstract

In therapeutic preliminary talks, the therapist and the adolescent person (the potential patient) are together trying to answer the question of the indication. This is why every preliminary talk is designed like a "trial therapeutical session". The study tries to answer the question of the cognitive organization of the verbalization from a sozio-scientific point of view. A sociological-interpretative approach was chosen to analyse transcripts of recordings of 30 of such therapeutic preliminary sessions, which provide the foundation for the study. The sociological-interpretative method allows it to filter out several phenomenons of verbal interaction, as for example when there is an incongruity of the different perceptions of "everyday life" and "therapy". A speech-style model is used to evaluate the formal result of the indication (as well as of the therapy).

Published
2015

40. Production of singlet oxygen atoms by photodissociation of oxywater.

Author

Franz, Jan, Francisco, Joseph S., and Peyerimhoff, Sigrid D.

Subjects
*REACTIVE oxygen species, *ATOMS, *PHOTODISSOCIATION, *PERTURBATION theory, *PHYSICAL & theoretical chemistry
Abstract

Quantum chemical calculations are reported for the energies of the few lowest electronic singlet states of oxywater along dissociation of the oxygen-oxygen bond into water and singlet oxygen using multistate multireference second-order Mo\ller–Plesset perturbation theory. We compute an energy of 21 kcal/mol to remove one oxygen atom in the lowest singlet state. The two lowest excited singlet states have vertical excitation energies of 2.64 and 2.96 eV (470 and 419 nm) and are leading to the dissociation of the molecule. The two charge transfer states are accessible at vertical excitation of 4.91 and 5.22 eV (253 and 238 nm). [ABSTRACT FROM AUTHOR]

Published
2009
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