CRF62- - A STABLE DIANION IN THE GAS-PHASE

被引：7

作者：

HENDRICKX, M ^{[1
]}

CEULEMANS, M ^{[1
]}

VANQUICKENBORNE, LG ^{[1
]}

机构：

[1] UNIV LEUVEN,DEPT CHEM,B-3001 LOUVAIN,BELGIUM

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1994年 / 98卷 / 04期

关键词：

D O I：

10.1021/j100055a012

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 stability of the CrF62- dianion toward dissociation to CrF5- + F- was studied by calculating the potential energy surface both at the RHF and at the MCPF correlated level of approximation. For the CrF5- molecule the trigonal bipyramid was calculated to be the most stable structure. Although the energy of CrF62- is found to be higher than that of the CrF5- + F- system, the energy barrier of the reaction path is sufficiently wide and high so as to prevent the dissociation process.

引用

页码：1117 / 1120

页数：4

共 21 条

[1]

AHLRICHS R, TURBOMOLE

[2]

ANDERSON K, MOLCAS 2

[3] THEORETICAL-STUDY OF THE ALKALINE-EARTH METAL SUPEROXIDES BEO2 THROUGH SRO2 [J].