Chapter 12 New Expression of the Chemical Bond in Hydrides Using Atomization Energies

Yoshifumi Shinzato, Hiroshi Yukawa, Masahiko Morinaga, Takeshi Baba, Hiromi Nakai

    Research output: Contribution to journalArticle

    3 Citations (Scopus)

    Abstract

    Atomization energy diagram is proposed for analyzing the chemical bond in the hydrides including perovskite-type hydrides, metal hydrides and complex hydrides. The atomization energies of hydrogen and metal atoms in them are evaluated theoretically by the energy density analysis (EDA) of the total energy, and used for the construction of the atomization energy diagram. Every hydride can be located on such an energy scaled diagram, although there are significant differences in the nature of the chemical bond among various hydrides. When the hydrides have a resemblance in the chemical bond, their locations are close to each other on the diagram. This diagram reflects characteristics of the chemical bond, since the atomization energy of hydrogen changes largely with the covalent or ionic interactions. Also, the roles of constituent elements in the hydrides are understood well with the aid of the atomization energy diagram.

    Original languageEnglish
    Pages (from-to)145-160
    Number of pages16
    JournalAdvances in Quantum Chemistry
    Volume54
    DOIs
    Publication statusPublished - 2008

    Fingerprint

    Chemical bonds
    atomizing
    Atomization
    chemical bonds
    Hydrides
    hydrides
    diagrams
    energy
    Hydrogen
    Metals
    metal hydrides
    hydrogen atoms
    flux density
    Atoms
    hydrogen
    metals
    atoms

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry

    Cite this

    Chapter 12 New Expression of the Chemical Bond in Hydrides Using Atomization Energies. / Shinzato, Yoshifumi; Yukawa, Hiroshi; Morinaga, Masahiko; Baba, Takeshi; Nakai, Hiromi.

    In: Advances in Quantum Chemistry, Vol. 54, 2008, p. 145-160.

    Research output: Contribution to journalArticle

    Shinzato, Yoshifumi ; Yukawa, Hiroshi ; Morinaga, Masahiko ; Baba, Takeshi ; Nakai, Hiromi. / Chapter 12 New Expression of the Chemical Bond in Hydrides Using Atomization Energies. In: Advances in Quantum Chemistry. 2008 ; Vol. 54. pp. 145-160.
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