Extension of energy density analysis to treating chemical bonds in molecules

Hiromi Nakai, Yasuaki Kikuchi

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34 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 1

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Keywords

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

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics

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