The variable core approach in the SCF MO calculation of heteroatomic systems
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説明
A charge density dependency of the core energy in the SCF MO theory has been derived. According to the present theory, the core energy, Uμ, associated with the μth 2pπ-AO should linearly vary with the charge density, qμ. SCF MO calculations based on this variable core approach have been carried out for some N-heterocycles, aromatic amino derivatives, and protonated pyridine. The results for the electronic spectra of neutral molecules are almost the same as those based on the conventional SCF MO method. However, the calculated charge distributions are somewhat different. An interesting result is that the present theory calculates a slightly negative net charge at the meta positions in aniline.
収録刊行物
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- Theoretica Chimica Acta
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Theoretica Chimica Acta 10 65-72, 1968-01-01
Springer Science and Business Media LLC
