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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 84 (1992), S. 37-53 
    ISSN: 1432-2234
    Keywords: Perturbative methods ; Perturbative analysis curves ; H2 ; LiH ; FH ; F2 ; Single bonds
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A new perturbative procedure is analyzed numerically for four single bonded diatomic molecules. The starting model is the second-quantized self-consistent Heitler-London model. The unperturbed function is a four-determinant Bardeen-Cooper-Schrieffer function. The model Hamiltonian is the ordinary Hamiltonian plus linear and quadratic powers of a two-level number operator. Parameters which multiply the additional terms are chosen to enforce particle-number symmetry. Convergence of the perturbative series for the energy as a function of internuclear distance is reasonable: third-order corrections are about an order of magnitude smaller than second-order corrections; total corrections through third order are about two orders of magnitude smaller than first-order energies.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 84 (1992), S. 21-35 
    ISSN: 1432-2234
    Keywords: 31.10.+z ; 71.10.+x ; 31.15.+q ; Perturbative methods ; Potential energy curves ; H2 ; LiH ; FH ; F2 ; Single bonds
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A new perturbative method is applied to single bonds. The starting model is the second-quantized self-consistent Heitler-London model. The unperturbed function is a four-determinant Bardeen-Cooper-Schrieffer function. Perturbative corrections are computed with renormalized Feynman diagrams. Convergence is satisfactory by third order. Calculated (experimental) dissociation energies in eV are 4.61 (4.75) for H2, 2.37 (2.52) for LiH, 6.22 (6.13) for FH, and 1.88 (1.66) for F2. Calculated (experimental) equilibrium bond distances in Å are 0.739 (0.741) for H2, 1.598 (1.596) for LiH, 0.903 (0.917) for FH, and 1.395 (1.412) for F2. Calculated (experimental) vibrational frequencies in cm−1 are 4578 (4401) for H2, 1396 (1406) for LiH, 4447 (4138) for FH, and 927 (916) for F2. Other spectroscopic constants agree with experiment to within 11% except for anharmonicities which differ from experiment by up to 20%.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 84 (1992), S. 1-19 
    ISSN: 1432-2234
    Keywords: 31.10.+z ; 71.10.+x ; 31.15.+q ; Perturbation theory ; Quasiparticles ; Feynman diagrams
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Many-body perturbation theory is derived for chemical bonds. Paired quasiparticles represent the bonds. Products of the paired quasiparticles define a model Bardeen-Cooper-Schrieffer function. The pairing force is added as a model interaction to the self-consistent problem. The starting model is based on valency and adiabatic symmetry correlation. Symmetries are enforced by the model Hamiltonian. Perturbative corrections are expressed as ordinary Feynman diagrams. The number of diagrams needed is the same as for particle-hole theory.
    Type of Medium: Electronic Resource
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  • 4
    ISSN: 1573-5036
    Keywords: cis-acting elements ; Enod2 gene ; gus reporter genes ; leghemoglobin (lb) gene ; Lotus corniculatus ; microbe-plant signalling ; promoter analysis ; Sesbania rostrata ; transgenic plants
    Source: Springer Online Journal Archives 1860-2000
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
    Notes: Abstract The expression of plant genes specifically induced during rhizobial infection and the early stages of nodule ontogeny (early nodulin genes) and those induced in the mature, nitrogen-fixing nodule (late nodulin genes) is differentially regulated and tissue/cell specific. We have been interested in the signal transduction pathway responsible for symbiotic, temporal and spatial control of expression of an early (Enod2) and a late (Leghemoglobin;lb) nodulin gene from the stem-nodulated legumeSesbania rostrata, and in identifying thecis-acting elements andtrans-acting factors involved in this process (De Bruijn and Schell, 1992). By introducing chimericS. rostrata lb promoter-gus reporter gene fusions into transgenicLotus corniculatus plants, we have been able to show that thelb promoter directs an infected-cell-specific expression pattern inLotus nodules. We have been able to delimit thecis-acting element responsible for nodule-infected-cell-expression to a 78 pb region of thelb promoter (NICE Element) and have analyzed this element in detail by site-specific mutagenesis. We have studied the interaction of the NICE element, and further upstreamcis-acting elements, withtrans-acting factors of both plant- and rhizobial origin. We have obtained evidence for the involvement of rhizobial proteins in infected-cell-specific plant gene expression (Welters et al., 1993). We have purified one of the bacterial binding proteins from theS. rostrata symbiontAzorhizobium caulinodans (AcBBP1), and cloned and mutated the corresponding gene, in order to examine its symbiotic phenotype. We have also found that theS. rostrata Enod2 gene is rapidly induced by physiologically significant concentrations of cytokinins, suggesting the role of cytokinin as a potential secondary signal involved in nodulation (Dehio and De Bruijn, 1992). We are examining whether the observed cytokinin induction, as well as the nodule-specific expression pattern, are modulated by theSrEnod2 promoter.
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  • 5
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Many-body perturbation theory is applied to the nitrogen triple bond for bond distances ranging from the atomic regime to about 0.6a0 shorter than equilibrium. A full-optimized reaction space model is used to compute orbital spaces with an even-tempered gaussian-type basis set and also with a nominal Bagus-Gilbert Slater-type basis set. Conservation of orbital angular momentum in the atomic regime leads to perturbative theory for Hartree-Fock plus proper dissociation. Angular momentum conservation can also be enforced with a scaled Slater-Condon parameter. Third-order dissociation energies and spectroscopic constants approach limits of the chosen basis sets. © 1993 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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