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We report an ab initio study of the quintet states of molecular oxygen. The calculations are carried out employing the multireference single and double excitation configuration interaction package. Potential energy curves of the six quintet valence states dissociating into ground state atoms and of the four quintet states dissociating to ion-pair atoms were computed. A number of bound quintet Rydberg series converging to the a4Πu and b4Σ-g states of the O2+ cation have been identified. [ABSTRACT FROM AUTHOR]

A special case of predissociation, known as indirect or accidental predissociation observed in the Rydberg E1Π bound state of CO is discussed. We resort to ab initio potentials in order to determine the plausible mechanism for this predissociation. Values of the predissociation width for the valence k3Π state of CO, as obtained from Fermi's golden rule, are also reported. The predissociation width obtained for the mixed E1Π (v = 1, J = 7) state is 0.033 cm-1 compared to the experimental value of 0.034 cm-1. The mixed E − E' state with J = 28, v = 0 is found to be in near resonance condition with the k3Π (v = 4, J = 28) state, thus providing the means to indirect predissociation. [ABSTRACT FROM AUTHOR]

In this contribution we first report new ab initio self-consistent field configuration interaction calculations of the first excited adiabatic potential of 1Σ+ symmetry, the 21Σ+ or B1Σ+ state, which presents two minima and can thus be seen as made up of the Rydberg E1Σ+ and the valence V1Σ+ states. Based on the computed 21Σ+ potential, we devised a theoretical procedure to compute the vibronic structure in order to try to explain the energy levels observed in the region above 76 254.4 cm-1 which display an irregular vibrational structure, indicative of spectral perturbations. We try to find out which representation of the electronic states, the diabatic or the adiabatic one, is best suited to replicate the lowest observed vibronic levels of the E and V states. To this end, we deduce, from the 21Σ+ potential and its complementary adiabatic potential, two diabatic potentials. We then carry out a coupled equation treatment based on these diabatic potentials. The results of this treatment indicate that, in the present case, the adiabatic representation is better than the diabatic one to describe the observed vibronic levels. This is due, as expected, to the existence of a strong electrostatic interaction between the two diabatic potentials. [ABSTRACT FROM AUTHOR]

The far-UV spectrum of carbon monoxide presents numerous abnormal 1Π rovibronic levels in the region 92 000–105 000 cm-1 which have been observed by several experimentalists. Yet, and in spite of various attribution attempts carried out over the past two decades, the nature of these levels is poorly understood and they still lack a definitive assignment. The absorption lines in this energy region are characterized by irregular energy level positions and spacings, and odd, smaller than expected, rotational constants. In the current contribution we address this puzzle by relying on recent ab initio calculations of several Rydberg and valence states of CO [G. J. Vázquez, J. M. Amero, H. P. Liebermann, and H. Lefebvre-Brion, J. Phys. Chem. A 113, 13395 (2009)], and on further new calculations in which we compute electronic transition moments between the ground state and several excited 1Π states. We focus on the perturbations between the adiabatic 1Π states, specifically on the interaction between the second and third potential energy curves, reported in our previous paper. The second adiabatic potential energy curve, which we refer to as E-E′, displays a distorted shape with two minima as a result of an avoided crossing with the third one. We report here the computation of the lowest vibronic levels of a system of two electronic states which undergo a strong Rydberg-valence interaction. Our vibronic calculations proceed as follows: from the second and third computed adiabatic curves we first obtain approximate diabatic curves for the (X 2Σ+)3pπ E 1Π Rydberg state and for the valence E′ 1Π state. Then we solve a system of 2×2 coupled equations in order to obtain the perturbed vibronic energy levels and wave functions for the interacting E and E′ states. The computed vibronic levels obtained from the coupled equation treatment are compared to the first six observed 1Π levels. A good agreement is found with experiment for the four lowest vibronic levels and a reasonable accord for two higher levels. [ABSTRACT FROM AUTHOR]

We present a simulation to characterize the dependence on hydrostatic pressure for the photoluminescence spectra in self-assembled quantum dots with lens shape geometry. We have tested the physical effects of the band offset and electron-hole effective masses on the optical emission in dot lens. The model could be implemented to get qualitative information of the parameters involved in the quantum dot or the measured optical properties as function of pressure. [ABSTRACT FROM AUTHOR]

Ab initio electronic structure calculations of a relatively large number of Rydberg states of the CH radical were carried out employing the multireference single and double excitation configuration interaction (MRD-CI) method. A Gaussian basis set of cc-pV5Z quality augmented with 12 diffuse functions was used together with an extensive treatment of electron correlation. The main focus of this contribution is to investigate the 3d Rydberg complex assigned by Watson [Astrophys. J. 555, 472 (2001)] to three unidentified interstellar bands. The authors’ calculations reproduce quite well the absolute excitation energies of the three components of the 3d complex, i.e., 2Σ+(3dσ), 2Π(3dπ), and 2Δ(3dδ), but not the energy ordering inferred from a rotational assignment of the 3d←X 2Π laboratory spectrum. The computation of the 4d complex is reported for the first time along with a number of other higher lying Rydberg species with an X 1Σ+ core. The lowest Rydberg states belonging to series converging to the a 3Π and A 1Π excited states of CH+ are also calculated. [ABSTRACT FROM AUTHOR]

We reinvestigate the model of Bonabeau et al.1 of self-organizing social hierarchies by including a distribution of attractive sites. Agents move randomly except in the case where an attractive site is located in its neighborhood. We find that the transition between an egalitarian society at low population density and a hierarchical one at high population density strongly depends on the distribution and percolation of the valuable sites. We also show how agent diffusivity is closely related to social hierarchy. [ABSTRACT FROM AUTHOR]

We report an ab initio study of the quintet states of molecular oxygen. The calculations are carried out employing the multireference single and double excitation configuration interaction package. Potential energy curves of the six quintet valence states dissociating into ground state atoms and of the four quintet states dissociating to ion-pair atoms were computed. A number of bound quintet Rydberg series converging to the a4Πu and b4Σ-g states of the O2+ cation have been identified. [ABSTRACT FROM AUTHOR]

A special case of predissociation, known as indirect or accidental predissociation observed in the Rydberg E(1)Π bound state of CO is discussed. We resort to ab initio potentials in order to determine the plausible mechanism for this predissociation. Values of the predissociation width for the valence k(3)Π state of CO, as obtained from Fermi's golden rule, are also reported. The predissociation width obtained for the mixed E(1)Π (v = 1, J = 7) state is 0.033 cm(-1) compared to the experimental value of 0.034 cm(-1). The mixed E - E(') state with J = 28, v = 0 is found to be in near resonance condition with the k(3)Π (v = 4, J = 28) state, thus providing the means to indirect predissociation.

In this contribution we first report new ab initio self-consistent field configuration interaction calculations of the first excited adiabatic potential of (1)Σ(+) symmetry, the 2(1)Σ(+) or B(1)Σ(+) state, which presents two minima and can thus be seen as made up of the Rydberg E(1)Σ(+) and the valence V(1)Σ(+) states. Based on the computed 2(1)Σ(+) potential, we devised a theoretical procedure to compute the vibronic structure in order to try to explain the energy levels observed in the region above 76 254.4 cm(-1) which display an irregular vibrational structure, indicative of spectral perturbations. We try to find out which representation of the electronic states, the diabatic or the adiabatic one, is best suited to replicate the lowest observed vibronic levels of the E and V states. To this end, we deduce, from the 2(1)Σ(+) potential and its complementary adiabatic potential, two diabatic potentials. We then carry out a coupled equation treatment based on these diabatic potentials. The results of this treatment indicate that, in the present case, the adiabatic representation is better than the diabatic one to describe the observed vibronic levels. This is due, as expected, to the existence of a strong electrostatic interaction between the two diabatic potentials., (© 2011 American Institute of Physics)

The far-UV spectrum of carbon monoxide presents numerous abnormal (1)Pi rovibronic levels in the region 92,000-105,000 cm(-1) which have been observed by several experimentalists. Yet, and in spite of various attribution attempts carried out over the past two decades, the nature of these levels is poorly understood and they still lack a definitive assignment. The absorption lines in this energy region are characterized by irregular energy level positions and spacings, and odd, smaller than expected, rotational constants. In the current contribution we address this puzzle by relying on recent ab initio calculations of several Rydberg and valence states of CO [G. J. Vazquez, J. M. Amero, H. P. Liebermann, and H. Lefebvre-Brion, J. Phys. Chem. A 113, 13395 (2009)], and on further new calculations in which we compute electronic transition moments between the ground state and several excited (1)Pi states. We focus on the perturbations between the adiabatic (1)Pi states, specifically on the interaction between the second and third potential energy curves, reported in our previous paper. The second adiabatic potential energy curve, which we refer to as E-E('), displays a distorted shape with two minima as a result of an avoided crossing with the third one. We report here the computation of the lowest vibronic levels of a system of two electronic states which undergo a strong Rydberg-valence interaction. Our vibronic calculations proceed as follows: from the second and third computed adiabatic curves we first obtain approximate diabatic curves for the (X (2)Sigma(+))3ppi E (1)Pi Rydberg state and for the valence E(') (1)Pi state. Then we solve a system of 2x2 coupled equations in order to obtain the perturbed vibronic energy levels and wave functions for the interacting E and E(') states. The computed vibronic levels obtained from the coupled equation treatment are compared to the first six observed (1)Pi levels. A good agreement is found with experiment for the four lowest vibronic levels and a reasonable accord for two higher levels.

Genes responsible for the synthesis of poly(3-hydroxybutyrate) (PHB) in Azotobacter sp. FA8 were cloned and analyzed. A PHB polymerase gene (phbC) was found downstream from genes coding for beta-ketothiolase (phbA) and acetoacetyl-coenzyme A reductase (phbB). A PHB synthase mutant was obtained by gene inactivation and used for genetic studies. The phbC gene from this strain was introduced into Ralstonia eutropha PHB-4 (phbC-negative mutant), and the recombinant accumulated PHB when either glucose or octanoate was used as a source of carbon, indicating that this PHB synthase cannot incorporate medium-chain-length hydroxyalkanoates into PHB.

Malaria is no longer endemic in Puerto Rico, however, imported cases of the disease are occasionally reported to the Health Department of the Island. This is a report of a 45-year-old female patient who traveled to Kenya and Niger and was admitted to a San Juan area hospital with an 8 day history of daily chills and fever, myalgia, nausea and vomiting. Upon admission, peripheral blood displayed multiple intra-erythrocytic ring-shape trophozoites, highly suggestive of Plasmodium falciparum. The polymerase chain reaction was used as a complementary method for the detection of malaria parasites and confirmation of post-treatment parasite clearance. This report presents an imported case of malaria in Puerto Rico and showed the use of a molecular technique to diagnose Plasmodium.

Bacillus megaterium accumulates poly-(3-hydroxybutyrate) (PHB) as a reserve material in intracellular granules. In this work we described a method for the preparation of PHB granules from B. megaterium PV447 and the analysis by polyacrylamide gel electrophoresis of the associated proteins. By comparison with another species a function is proposed for some of these proteins.

Eggs of Schistosoma mansoni and livers with numerous granulomata were preserved at -70 C in 1.7% salt solution plus an equal volume of water-soluble jelly. The eggs were suitable for circumoval tests after at least 1 yr of preservation and the livers supplied adequate eggs for the tests for at least 6 mo after preservation. This procedure may be useful where such storage facilities are available, and the COP test is used for diagnosis.