Convenient Quadratic Formulas for the Two-center Coulomb Repulsion Integrals in the Semiempirical LCAO-MO Method and the Significance of the Pariser-Parr Approximation
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概要
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The coefficients in the Pariser-Parr-type quadratic formulas for the two-center Coulomb repulsion integrals encountered in the planar as well as the non-planar conjugated systems have been expressed as linear functions of the effective nuclear charges of the 2<I>p</I> atomic orbitals involved. The formulas thus obtained are applicable to those conjugated systems consisting of carbon, nitrogen, and oxygen atoms, and may well be useful in variable electronegativity self-consistent field calculations on these systems. With some illustrative applications to spin densities and phosphorescent-state energies, it has been shown that the Pariser-Parr approximation gives better results than the Nishimoto-Mataga one, although the latter is successful in the prediction of electronic transitions within the singlet manifold. Incidentally, this was also the case for the phosphorescent-state zero-field splittings (Y. Gondo and Y. Kanda, This Bulletin, <B>43</B>, 3943 (1970)). The electric dipole moments have also been discussed.
- 公益社団法人 日本化学会の論文
著者
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Kanda Yoshiya
Department of Chemistry, Faculty of Science, Kyushu University
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Gondo Yasuhiko
Department of Chemistry, Faculty of Science, Kyushu University
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