ABINITIO CALCULATION OF THE ELECTRONIC-STRUCTURE OF THE [CO(CN)6]3-ION

被引：19

作者：

SANO, M ^{[1
]}

YAMATERA, H ^{[1
]}

HATANO, Y ^{[1
]}

机构：

[1] NAGOYA UNIV,CTR COMPUTAT,NAGOYA,AICHI 464,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 60卷 / 02期

关键词：

D O I：

10.1016/0009-2614(79)80028-7

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：

Ab initio LCAO SCF MO calculations were carried out on the ion [Co(CN)6]3- with double-zeta type wavefunctions. The results showed differences with previous semi-empirical calculations in the relative energy level of the mainly metal-dπ molecular orbital and in other respects. © 1979.

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页码：257 / 260

页数：4

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