WHAT IS THE STRUCTURE OF FEC5H6+

被引：8

作者：

BAUSCHLICHER, CW ^{[1
]}

SODUPE, M ^{[1
]}

机构：

[1] UNIV AUTONOMA BARCELONA,DEPT QUIM,UNITAT QUIM FIS,E-08193 BARCELONA,SPAIN

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 240卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(95)00553-G

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：

Calculations performed using both density functional theory (DFT) and the modified coupled-pair functional (MCPF) approach show that FeC5H6+ is more stable than HFeC5H5+ by about 10 kcal/mol. The ground state of FeC5H6+ is a quartet state derived from the 3d(7) occupation of Fe+. For HFeC5H5+, the MCPF approach yields a sextet ground state while DFT yields a quartet; however, these two states are close in energy at both levels of theory.

引用

页码：526 / 532

页数：7

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