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  • Atomic, Molecular and Optical Physics  (42)
  • Wiley-Blackwell  (42)
  • American Chemical Society
  • Blackwell Publishing Ltd
  • 2005-2009
  • 1985-1989  (42)
  • 1945-1949
  • 1988  (42)
Collection
Keywords
Publisher
  • Wiley-Blackwell  (42)
  • American Chemical Society
  • Blackwell Publishing Ltd
Years
  • 2005-2009
  • 1985-1989  (42)
  • 1945-1949
Year
  • 1
    Electronic Resource
    Electronic Resource
    Study of a possible reaction pathway in the polymorphic transformation of diacetamide (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 33 (1988), S. 61-68 
    Details
    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: A possible reaction path for the polymorphic transformation of trans-trans solid diacetamide into its trans-cis from is envisaged. A description of the two crystalline forms in the same crystallographic system is adopted, and the energy profile of the crystallographic reaction path is calculated by using an empirical 6-exp. atom-atom potential method and a 6-13G ab initio procedure for the inter- and intramolecular contributions, respectively. Two barriers appear along the reaction path. The first corresponds to the destruction of the trans-trans chains and the second to the formation of the trans-cis dimers. These barriers, being lower than the acetyl rotation barier, are in agreement with the ability to isomerize diacetamide in solid state. The presence of a small energy minimum between these barriers would suggest the existence of an intermediate crystallographic form.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560330107
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  • 2
    Electronic Resource
    Electronic Resource
    Natural energy orbitals and the one-particle Green's function (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 289-300 
    Details
    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: It is shown how the properties of the one-particle Green's function lead naturally to the definition of the so-called natural energy orbitals. These orbitals allow the fully correlated total energy of a system to be written in Hartree-Fock-like fashion and might therefore provide a bridge between sophisticated correlated wave functions and approximate theories of chemical structure and reactivity based on a Hartree-Fock-like energy expression. Moreover these orbitals form the basis for a self-consistent scheme to calculate the one-particle Green's function. The relation between these natural energy orbitals and the extended Koopmans' theorem is considered. Finally it is shown that the exactness of the lowest extended Koopmans' ionization potential implies the linear independence of the corresponding Dyson orbital from all other Dyson orbitals.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340310
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  • 3
    Electronic Resource
    Electronic Resource
    Calculations of molecular polarizabilities from electric-field-variant atomic orbitals: An analysis of the problem and its application to the hydrogen molecule and to the alkane series (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 665-678 
    Details
    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: This paper analyzes the use of electric-field-variant (EFV) atomic orbitals in calculations of molecular polarizabilities using the finite field approximation. It is shown that, in the absence of an external electric field, the optimal positions of the orbital centers which minimize the total energy are already shifted with respect to the atomic sites and that these optimal positions constitute a better starting point to compute molecular polarizabilities by the finite field method. The technique is applied to the hydrogen molecule and to the alkane series CnH2n+2, n = 1, 2, 3, 4, 5, 6 in the framework of a floating spherical gaussian orbital-EFV basis.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340868
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  • 4
    Electronic Resource
    Electronic Resource
    Analytical potential from ab initio calculations for the Fe+-H2O and Feo-H2O systems (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 33 (1988), S. 77-85 
    Details
    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: Analytical intermolecular potentials for the Fe+-H2O and Feo-H2O systems have been determined from ab initio calculations. Interaction energies for a lot of points along the two potential energy surfaces were calculated using Huzinga's MINI-2 basis set. The results obtained were fitted to an analytical function containing 11 adjustable parameters that we have already used with success for the Fe2+-H2O system. The goodness of the generated intermolecular potentials is discussed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560330203
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  • 5
    Electronic Resource
    Electronic Resource
    Erratum (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 33 (1988), S. 585-585 
    Details
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560330614
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  • 6
    Electronic Resource
    Electronic Resource
    Fifth-order constant denominator perturbation therory within a localized bond model: Contributions from single and double excitations (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 33 (1988), S. 497-527 
    Details
    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: A Fifth-order constant denominator perturbation treatment of all single and double excitations occuring in the third-order perturbation wave function is presented for the perturbation configuration interaction using localized orbitals (PCILO) method. Contributions from triple and quadruple excitations which decay back to singles and doubles at third order are automatically included in this theory. This method is computationally very fast, with an execution speed proportional to N3, Where N is the number of orbitals present. A [2,1] Padé approximate involving only singles and doubles contributions through to fifth order is shown to be remarkably accurate.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560330604
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  • 7
    Electronic Resource
    Electronic Resource
    Hall transformation of exp( - r): Correction of the results (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 33 (1988), S. 563-566 
    Details
    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: Owing to an error in his determination of the repulsion integral and the kinetic energy. Hall's results [1] for the ground state of atomic two-electron systems are wrong. Here these results have been corrected. For Z ≤ 5, the results have been obtained by determining the pertinent integrals numerically: but for Z ≥ 5, these can be found sufficiently accurately from Z expansions.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560330608
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  • 8
    Electronic Resource
    Electronic Resource
    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
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340103
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  • 9
    Electronic Resource
    Electronic Resource
    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
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340104
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  • 10
    Electronic Resource
    Electronic Resource
    Electrostatic interactions and conformation of some thromboxane antagonists (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 67-84 
    Details
    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: A class of thromboxane antagonists exists where the prostaglandin side chain containing the C16 hydroxyl moiety is replaced by a phenyl ring, and the bridged six-membered pyranose moiety by cyclohexane, pyranose and dioxane ring systems. Analysis of antagonist potency data in terms of a binding constant model previously used for membrane bound receptor-drug interactions shows that the major patterns of antagonist potency are governed as much by axial/equatorial conformer preference of the phenyl moiety and its orientation as by electrostatic effects of the aliphatic ring oxygen atoms. The conformational restriction of the two substituted side chains of the σ-bonded 6-membered ring is shown to be a primary requirement for binding to thromboxane receptors, and a quantitative separation of electrostatic and conformational components in the potency data is attempted.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340708
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