JAHN-TELLER DISTORTIONS IN THE OCTAHEDRAL NI6 CLUSTER

被引：12

作者：

YU, ZT ^{[1
]}

ALMLOF, J ^{[1
]}

机构：

[1] UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1991年 / 95卷 / 23期

关键词：

D O I：

10.1021/j100176a025

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 Jahn-Teller effect on the geometry of Ni6 has been studied using ab initio CASSCF calculations. Jahn-Teller stabilization energies (E(JT)) are in the range 0.6-4.8 kcal/mol for the two electronic states that have been studied (9T2u and 3T1g). Wave functions where the degeneracy is only due to the 3d part are not inert to Jahn-Teller effects, even though the d orbitals do not contribute to the metal-metal bonding. The ionization potential (IP) of Ni6 has been evaluated and compares favorably with recent experimental measurement.

引用

页码：9167 / 9169

页数：3

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