Semi-Empirical SCF MO Method for Systems Including All Valence Electrons
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概要
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For the purpose of evaluating approximate SCF-MO's for systems including all valence electrons, two semi-empirical methods are presented. One of them (method I) uses non-empirical Coulomb integrals and the other (method II) empirical ones. The orbital energies, charge distributions, and excitation energies are calculated for ethylene, acetylene formaldehyde, carbon monoxide and hydrogen cyanide, and are compared with those obtained by the other semi-empirical and non-empirical calculations and also with the corresponding experimental values. The present methods are found to give rather satisfactory results. The calculated orbital energies are improved by the present methods compared with those by the CNDO type calculation. Calculated charge distributions are well coincident with those of the non-empirical SCF calculation. Calculated dipole moments change in parallel with experimental values from a molecule to another, though the former values are generally larger than the latter.
- 公益社団法人 日本化学会の論文
著者
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Nagakura Saburo
The Institute for Molecular Science
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Hirota Fumihiko
The Institute for Solid State Physics, The University of Tokyo
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