THE ELECTRONIC AND MOLECULAR-STRUCTURE OF FERROCENE

被引：67

作者：

PARK, C ^{[1
]}

ALMLOF, J ^{[1
]}

机构：

[1] UNIV MINNESOTA,MINNESOTA SUPERCOMP INST,MINNEAPOLIS,MN 55455

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 95卷 / 03期

关键词：

D O I：

10.1063/1.461031

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 metal-ligand distance in ferrocene has been calculated with several different electronic structure methods. The only correlation treatment able to reproduce the experimental value is the MCPF (modified coupled-pair functional) approach with all 66 valence electrons correlated. Large basis sets are necessary to account for the dispersion interaction between the rings.

引用

页码：1829 / 1833

页数：5

共 31 条

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