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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 7888-7898 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The possibilities of one-step iterative computations in momentum space previously developed for neutral and charged atoms are now assessed to two-electron diatomic molecular case, the helium hydride positive ion HeH+. The improvements induced in its ground state doubly occupied orbital initially approximated by different primitive Gaussian functions of increasing quality are analyzed through the calculation of test quantities such as the momentum density, 〈p−1〉, 〈p2/2〉, and 〈p4〉. Moreover the structure of the equation leading to the first iterate for HeH+ suggests that the procedure could be generalized to polyatomic systems.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    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: Quantum chemical and molecular modeling computations on large molecular systems are defined for the computational facilities assumed to be available from now to the next 4 years. We considered a few topics which are requiring much attention. The correlation energy is discussed in some detail and we have presented two new functionals, called the J-functional and the K-functional, which make use of Coulomb or exchange-type integrals. In addition, we report new computational results for the Coulomb-Hole-Hartree-Fock approximation. Very brief summaries on new developments in relativistic Dirac-Fock computation and in density functional theory, on the advantages gained by using different basis sets in the same computation, and on the promises of parallel computing conclude the article. © 1996 John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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  • 3
    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: The Coulomb-Hole-Hartree-Fock method introduced by E. Clementi in the early 1960s and reparametrized more recently by S. Chakraworty and E. Clementi to compute the correlated electronic energy in atomic systems, is here extended to compute molecules. The new parametrization is obtained empirically by fitting first and second atomic ionization potentials from He to Ca and a few diatomic molecules. The present formulation makes use of either one or more determinants in order to ensure proper dissociation products, following the early proposal of G.C. Lie and E. Clementi in the context of density functional computations for molecular systems. The new formulation is tested against the dissociation energies of a large number of molecules and it is found satisfactory. © 1995 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 4
    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 method using the Svartholm iterative procedure to solve atomic Hartree-Fock equations in momentum space is defined and applied to the ground states of Be and B+. The calculated atomic orbital properties follow a monotonic and stable convergence, but with rates of convergence depending on each property. The evolution of the orbitals during the iterations is explained by the combined actions of the variational principle, the Svartholm iterative procedure, and the momentum space representation. © 1993 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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