APPLICATION OF THE NATURAL-POPULATION ANALYSIS TO TRANSITION-METAL COMPLEXES - SHOULD THE EMPTY METAL-P ORBITALS BE INCLUDED IN THE VALENCE SPACE

被引：85

作者：

MASERAS, F ^{[1
]}

MOROKUMA, K ^{[1
]}

机构：

[1] INST MOLEC SCI, OKAZAKI, AICHI 444, JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 195卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(92)85551-K

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The performance of the natural population analysis of Weinhold and co-workers is studied for transition-metal complexes on the model systems NiH2 and [Os(PH3)4H(H2)]+. The calculations demonstrate that the addition of a set of formally empty metal p orbitals to the "valence" space of NPA has a decisive effect on the final output of the population analysis. Nonetheless, the question of whether such orbitals should be included or not in the NPA "valence" space remains unsolved; various arguments in favor of each of the two options are discussed.

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页码：500 / 504

页数：5

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