TY - CHAP
T1 - Chapter 12 New Expression of the Chemical Bond in Hydrides Using Atomization Energies
AU - Shinzato, Yoshifumi
AU - Yukawa, Hiroshi
AU - Morinaga, Masahiko
AU - Baba, Takeshi
AU - Nakai, Hiromi
N1 - Funding Information:
The authors would like to express sincere thanks to the staffs of the Computer Center, Institute for Molecular Science, Okazaki National Institute for the use of super-computers. This study was supported by a grant-in-aid for scientific research from the Ministry of Education, Culture, Sports, Science and Technology of Japan, and by the Japan Society for the Promotion of Science, and also by the 21st Century COE program “Nature-Guided Materials Processing” of the Ministry of Education, Culture, Sports, Science and Technology of Japan.
PY - 2008
Y1 - 2008
N2 - 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.
AB - 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.
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U2 - 10.1016/S0065-3276(07)00012-3
DO - 10.1016/S0065-3276(07)00012-3
M3 - Chapter
AN - SCOPUS:40149095113
SN - 9780123739261
T3 - Advances in Quantum Chemistry
SP - 145
EP - 160
BT - Advances in Quantum Chemistry
A2 - Sabin, John
A2 - Brandas, Erkki
ER -