Extension of density functional theory to nuclear orbital plus molecular orbital theory: Self-consistent field calculations with the collesalvetti electronnucleus correlation functional

Yutaka Imamura, Yasuhiro Tsukamoto, Hiroyoshi Kiryu, Hiromi Nakai

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    14 Citations (Scopus)

    Abstract

    Non BornOppenheimer self-consistent field calculations including not only electronelectron (ee) exchange correlation but also electronnucleus (en) correlation energies have been carried out. In this study, ColleSalvetti and B3LYP functionals for the en correlation and ee exchange-correlation energies are adopted. Numerical assessments confirm that the standard enthalpies of formation are well reproduced for the G2-1 set. We also apply this method to ammoniated ammonium ion (N2H7 +), one of the "vibrational bonding" systems, and discuss nuclear quantum effects such as the isotope effect.

    Original languageEnglish
    Pages (from-to)1133-1139
    Number of pages7
    JournalBulletin of the Chemical Society of Japan
    Volume82
    Issue number9
    DOIs
    Publication statusPublished - 2009

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    Molecular orbitals
    Ammonium Compounds
    Isotopes
    Density functional theory
    Enthalpy
    Ions

    ASJC Scopus subject areas

    • Chemistry(all)

    Cite this

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    T1 - Extension of density functional theory to nuclear orbital plus molecular orbital theory

    T2 - Self-consistent field calculations with the collesalvetti electronnucleus correlation functional

    AU - Imamura, Yutaka

    AU - Tsukamoto, Yasuhiro

    AU - Kiryu, Hiroyoshi

    AU - Nakai, Hiromi

    PY - 2009

    Y1 - 2009

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    AB - Non BornOppenheimer self-consistent field calculations including not only electronelectron (ee) exchange correlation but also electronnucleus (en) correlation energies have been carried out. In this study, ColleSalvetti and B3LYP functionals for the en correlation and ee exchange-correlation energies are adopted. Numerical assessments confirm that the standard enthalpies of formation are well reproduced for the G2-1 set. We also apply this method to ammoniated ammonium ion (N2H7 +), one of the "vibrational bonding" systems, and discuss nuclear quantum effects such as the isotope effect.

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