Extension of energy density analysis to treating chemical bonds in molecules

Hiromi Nakai, Yasuaki Kikuchi

    Research output: Contribution to journalArticle

    32 Citations (Scopus)

    Abstract

    We have extended the method of energy density analysis (EDA), originally proposed by Nakai (Chem Phys Lett 363:73, 2002), to treat chemical bonds in molecules. The present method, termed "Bond-EDA", partitions the total energy calculated by the Hartree-Fock method not only into atomic regions, but also bond regions. Numerical applications of Bond-EDA are carried out for ethane and ethylene. The C-C and C-H dissociation processes are examined for both molecules. For ethylene, we further investigate the changes of chemical bonds by the excitation from the singlet ground state to the triplet excited state.

    Original languageEnglish
    Pages (from-to)317-331
    Number of pages15
    JournalJournal of Theoretical and Computational Chemistry
    Volume4
    Issue number1
    DOIs
    Publication statusPublished - 2005 Mar

    Fingerprint

    Chemical bonds
    chemical bonds
    Ethylene
    flux density
    Molecules
    Ethane
    ethylene
    Excited states
    Ground state
    molecules
    ethane
    excitation
    partitions
    dissociation
    ground state
    energy

    Keywords

    • Chemical bond
    • Dissociation process
    • Energy density analysis
    • Excitation process
    • Mulliken population analysis

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry

    Cite this

    Extension of energy density analysis to treating chemical bonds in molecules. / Nakai, Hiromi; Kikuchi, Yasuaki.

    In: Journal of Theoretical and Computational Chemistry, Vol. 4, No. 1, 03.2005, p. 317-331.

    Research output: Contribution to journalArticle

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