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  • Atomic, Molecular and Optical Physics  (24)
  • Wiley-Blackwell  (24)
  • Oxford University Press
  • 1985-1989  (20)
  • 1970-1974  (4)
  • 1960-1964
  • 1
    Digitale Medien
    Digitale Medien
    Investigation of the hydrogen bonds between formaldehyde and hydrogen halides by pseudopotential Ab Initio method (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 137-142 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The weak hydrogen bonded systems H2CO⃛HX (X = F, Cl, Br, and I) have been studied by means of ab initio MO method with pseudopotential approximation. The stabilization energies of these hydrogen bonds are 8.96, 4.12, 3.00, and 2.21 kcal/mol, respectively. The interaction eneraction energies are farther decomposed according to Morokuma's energy decomposing scheme. It is found that the title complexes are mainly electrostatic, although the contribution of charge transfer is also significant.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560300114
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  • 2
    Digitale Medien
    Digitale Medien
    Structure of the electronic energy bands of molecular crystal NMP-TCNQ (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 407-416 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The electronic energy band of the molecular crystal NMP-TCNQ is calculated by means of the EHMO/LCAO-MO-CO method. In the calculation, both NMP and TCNQ are treated as quasi-one-dimensional columns, respectively. The results demonstrate that (i) the positions of the electronic energy bands of a molecular crystal are determined by that of the corresponding molecular orbitals of the respective isolated molecules; (ii) the widths of energy bands are determined by the interaction between the molecular orbitals of adjacent molecules in the crystal. These facts support the conclusion which we have given in the previous articles. The relationship between the structure of energy bands of the crystal NMP-TCNQ and its electrical conductivity at room temperature is discussed and compared with the crystal TTF-TCNQ. The differences of electrical conductivities of both crystals can be explained by the formula given by Fröhlich and Sewell.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560270405
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  • 3
    Digitale Medien
    Digitale Medien
    The conformation of o-benzosemiquinone radical and its assignment of the proton hyperfine coupling constants by using the indo and the molecular geometry adjusting methods (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 361-371 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The minimal energy conformations of o-benzosemiquinone anion radical were calculated for several cases of assignments by using the INDO method and the molecular geometry adjusting method. In order to know the effect of lithium ion in the solvent, the minimal energy conformations of the system of Li—O—H and o-benzosemiquinone anion radical were calculated. The calculations of the minimal energy conformations of this radical in t-butyl alcohol, alkaline aqueous ethanol, alkaline water, neutral methanol, and acetonitrile were carried out. The total energies of the minimal energy conformations in the assignment |A3| 〉 |A4| were lower than those in the assignment |A3| 〈 |A4|.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560290310
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  • 4
    Digitale Medien
    Digitale Medien
    Introduction (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 1-2 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560300702
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  • 5
    Digitale Medien
    Digitale Medien
    Charge deformation maps, molecular moments, and high-energy electron scattering (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 613-625 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We review the progress which was made during the last 6 years in the attempts to use electron diffraction data to gain insights into the electronic charge densities of isolated molecules and their moments. In regard to theory, we investigated the sensitivity of the elastic differential high-energy cross sections to the basis sets in the wave function calculations. Extensive calculations on H2O showed that there is no significant change by the molecular vibrations on the static charge density deformation maps. Finally new relations could be derived which allow the determination of nuclear and electronic moments from the differential cross sections at small angles. In regard to experimental data, new sets of purely elastic cross sections are available for He, Ne, CO2, N2, and CH4, which are compared with Hartree-Fock and limited configuration interaction wave function results. The differences are discussed. New experimental values for some moments for N2 and CH4 are reported.
    Zusätzliches Material: 13 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560300754
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  • 6
    Digitale Medien
    Digitale Medien
    The sequential product of geminals and the ground states of some atoms (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 9-14 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: By means of the SPG function which is associated with an extreme point of the set of N-representable second-order reduced density matrices, an attempt is made to perform the calculations of the ground states of some atoms with four electrons such as Be. The results show that the SPG function is as suitable as the well-known AGP function for approximating the ground states of atoms and molecules.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560340103
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  • 7
    Digitale Medien
    Digitale Medien
    A sequential product of geminals and its applications (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 15-23 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In this paper, an SPG function, which is associated with an extreme point of the set of N-representable second-order reduced density matrices, is used to perform the calculation of the ground state energy of LiH with the variation of internuclear separation. The result of our calculation essentially is in accordance with that of AGP function.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560340104
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  • 8
    Digitale Medien
    Digitale Medien
    Conformational studies on L-serine phosphate and hydrated L-serine phosphate using ab initio SCF calculations (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 395-407 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab initio MO-LCAO-SCF calculations using an STO-3G basis set were performed to find the most stable conformations of L-serine phosphate and hydrated L-serine phosphate. The most favorable conformation of L-serine phosphate is found to be one where the bond sequence O—C—C—C is trans and P—O—C—C gauche, and a very short hydrogen bond is formed between an oxygen atom of the phosphate group and a hydrogen atom of the ammonium group.For hydrated L-serine phosphate, a bridge-type hydration in which a water molecule links a phosphate oxygen and an ammonium hydrogen displays particularly low energy. In the four-hydrated L-serine phosphate anion, the most favorable conformation is such a bridged one having a rather extended configuration with regard to the bond sequences O—C—C—C and P—O—C—C.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560350305
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  • 9
    Digitale Medien
    Digitale Medien
    Spin adaptation of antisymmetrized geminal product wave functions (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 35-48 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A spin-free polynomial representation of antisymmetrized geminal products is presented for several cases. In particular, products of identical geminals, which possess different spin multiplicity, are considered. The cases of singlet geminals, singlet geminals with one or two triplet geminals coupled to the lowest possible spin multiplet, and triplet geminals coupled to an arbitrary multiplet are considered in detail, and explicit polynomial representation is given.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560360106
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  • 10
    Digitale Medien
    Digitale Medien
    Ab initio SCF study of the interaction between L-serine phosphate and ammonia (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 587-598 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The possible conformational changes of L-serine phosphate due to the interaction with ammonia are investigated by means of ab initio MO-LCAO-SCF calculations, using a supermolecule approach and an STO-3G basis set. The most favorable conformation of a four-hydrated L-serine phosphate anion is found to be changed by the binding of an ammonium ion. Cointeraction of ammonia and NH4+ suggests another conformational change through the displacement of the bridging water molecule of the polyhydrated L-serine phosphate anion.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560360506
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