TY - JOUR
T1 - Extension of energy density analysis to treating chemical bonds in molecules
AU - Nakai, Hiromi
AU - Kikuchi, Yasuaki
N1 - Funding Information:
Part of the calculations was performed at the Research Center for Computational Science (RCCS) of the Okazaki National Research Institutes. This study was partially supported by a Grant-in-Aid for Young Scientists (A) “KAKENHI 14703005” from the Japanese Society for the Promotion of Science (JSPS), the Joint Studies Program (2002-2004) of the Institute for Molecular Science, a NAREGI Nano-Science Project of the Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT), by a Nanotechnology Researchers Network Project from the MEXT, and finally the 21st Century Center of Excellence (21COE) “Practical Nano-Chemistry” from MEXT, Japan.
PY - 2005/3
Y1 - 2005/3
N2 - 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.
AB - 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.
KW - Chemical bond
KW - Dissociation process
KW - Energy density analysis
KW - Excitation process
KW - Mulliken population analysis
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U2 - 10.1142/S0219633605001465
DO - 10.1142/S0219633605001465
M3 - Article
AN - SCOPUS:17644381578
SN - 0219-6336
VL - 4
SP - 317
EP - 331
JO - Journal of Theoretical and Computational Chemistry
JF - Journal of Theoretical and Computational Chemistry
IS - 1
ER -