MOLECULAR SCF CALCULATIONS FOR SCH3NH3 AND TIH3F

被引：23

作者：

STEVENSON, PE

LIPSCOMB, WN

机构：

[1] Department of Chemistry, Harvard University, Cambridge

[2] Department of Chemistry, Worcester Polytechnic Institute, Worcester

来源：

JOURNAL OF CHEMICAL PHYSICS | 1969年 / 50卷 / 08期

关键词：

D O I：

10.1063/1.1671555

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：

Exact minimum Slater basis sets have yielded LCAO-MO-SCF wavefunctions for the model compounds ScH3NH3 and TiH3F. The dative bond in ScH2NH3 has a small overlap population (0.11 electron) and a small charge transfer of only 0.12 electron from N into, primarily, 4pz and of Sc, but there are comparable redistributions among the orbitals of e symmetry as well. The charge on F in TiHF is -0.28e, and the Ti-F bond has overlap populations of 0.20e in bonding orbitals of a symmetry, and 0.18e in those of e symmetry. Changes on each H atom (attached to the metal) are -0.28e in ScH2NH2 and -0.30e in TiH,F.

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页码：3306 / +

页数：1

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