Extension of energy density analysis to treating chemical bonds in molecules

Hiromi Nakai*, Yasuaki Kikuchi

*この研究の対応する著者

研究成果: Article査読

35 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)317-331
ページ数15
ジャーナルJournal of Theoretical and Computational Chemistry
4
1
DOI
出版ステータスPublished - 2005 3

ASJC Scopus subject areas

  • コンピュータ サイエンスの応用
  • 物理化学および理論化学
  • 計算理論と計算数学

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