Electronic states and potential energy surfaces of rhodium carbide (RhC)

被引：33

作者：

Tan, H ^{[1
]}

Liao, MZ

Balasubramanian, K

机构：

[1] Arizona State Univ, Dept Chem & Biochem, Tempe, AZ 85287 USA

[2] Tsing Hua Univ, Dept Chem, Beijing 100084, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 280卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(97)01196-2

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：

Potential energy curves and spectroscopic constants of 23 electronic states of the rhodium carbide (RhC) have been studied using the complete-active-space multi-configuration self-consistent field (CASMCSCF) followed by first-order configuration interaction (FOCI) calculations. Multi-reference singles + doubles configuration interaction (MRSDCI) were used to determine the properties of low-lying electronic states. The nature of chemical bond formation in different states is discussed in terms of their wave function and Mulliken populations. (C) 1997 Elsevier Science B.V.

引用

页码：423 / 429

页数：7

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