Electronic states of Ta2C+

被引：4
|
作者：
Majumdar, D [1 ]
Balasubramanian, K [1 ]
机构：
[1] Arizona State Univ, Dept Chem & Biochem, Tempe, AZ 85287 USA
来源：
CHEMICAL PHYSICS LETTERS | 1997年 / 280卷 / 3-4期
关键词：
D O I：
10.1016/S0009-2614(97)01137-8
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：
Geometries and energy separations of low-lying electronic states of Ta2C+ with isosceles triangular and linear structures have been investigated. Complete active-space multiconfiguration self-consistent field method followed by large-scale multireference singles and doubles configuration interaction (MRSDCI) computations and relativistic configuration interaction that included up to two million configurations were used. The (4)A(2) electronic state of on isosceles triangular structure was found to be the ground state at the MRSDCI level of calculation. The electronic states of the linear structures were found to be higher. (C) 1997 Elsevier Science B.V.
引用
收藏
页码：212 / 218
页数：7
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