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

页码：24 / 29

页数：6

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