화학공학소재연구정보센터
Chemical Physics Letters, Vol.592, 24-29, 2014
Density functional and multireference ab initio study of the ground and excited states of Ru2
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.