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.
|ジャーナル||Journal of Theoretical and Computational Chemistry|
|出版ステータス||Published - 2005 3月|
ASJC Scopus subject areas
- コンピュータ サイエンスの応用