Density functional and multireference ab initio study of the ground and excited states of Ru2

被引：10
|
作者：
Kim, Joonghan [1 ]
Kim, Jeongho [2 ]
机构：
[1] Catholic Univ Korea, Dept Chem, Puchon 420743, South Korea
[2] Inha Univ, Dept Chem, Inchon 402751, South Korea
来源：
CHEMICAL PHYSICS LETTERS | 2014年 / 592卷
关键词：
TRANSITION-METAL DIMERS; COMPLETE ACTIVE SPACE; ELECTRONIC-STRUCTURE; BASIS-SET; RUTHENIUM; CLUSTERS; 2ND-ROW;
D O I：
10.1016/j.cplett.2013.12.002
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：
Multireference ab initio methods and generalized gradient approximation functional predict that the ground state of Ru-2 is (5)Sigma(+)(g) state. However, hybrid functionals cannot predict the ground state correctly due to unreasonable overstabilization of high spin states. To calculate the relative energy order of the electronic states of Ru-2, it is essential to consider the dynamic correlation effect using a basis set of reasonable size. Only multireference configurational interaction method can reasonably calculate the bond dissociation energy of Ru-2. The ground state of Ru-2 has a quadruple bond. (C) 2013 Elsevier B.V. All rights reserved.
引用
收藏
页码：24 / 29
页数：6
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