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

Joonghan Kim; Jeongho Kim

doi:10.1016/j.cplett.2013.12.002

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

Joonghan Kim
, Jeongho Kim

Chemistry

Inha University

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

Abstract

Multireference ab initio methods and generalized gradient approximation functional predict that the ground state of Ru₂ is ⁵Σg+ 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 Ru₂, 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 Ru₂. The ground state of Ru₂ has a quadruple bond.

Original language	English
Pages (from-to)	24-29
Number of pages	6
Journal	Chemical Physics Letters
Volume	592
DOIs	https://doi.org/10.1016/j.cplett.2013.12.002
State	Published - 30 Jan 2014

Bibliographical note

Funding Information:
This work was supported by the Catholic University of Korea , Research Fund, 2012.

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title = "Density functional and multireference ab initio study of the ground and excited states of Ru2",

abstract = "Multireference ab initio methods and generalized gradient approximation functional predict that the ground state of Ru2 is 5Σg+ 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 Ru2, 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 Ru2. The ground state of Ru2 has a quadruple bond.",

author = "Joonghan Kim and Jeongho Kim",

note = "Funding Information: This work was supported by the Catholic University of Korea , Research Fund, 2012.",

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AU - Kim, Joonghan

AU - Kim, Jeongho

N1 - Funding Information: This work was supported by the Catholic University of Korea , Research Fund, 2012.

PY - 2014/1/30

Y1 - 2014/1/30

N2 - Multireference ab initio methods and generalized gradient approximation functional predict that the ground state of Ru2 is 5Σg+ 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 Ru2, 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 Ru2. The ground state of Ru2 has a quadruple bond.

AB - Multireference ab initio methods and generalized gradient approximation functional predict that the ground state of Ru2 is 5Σg+ 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 Ru2, 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 Ru2. The ground state of Ru2 has a quadruple bond.

UR - https://www.scopus.com/pages/publications/84891407098

U2 - 10.1016/j.cplett.2013.12.002

DO - 10.1016/j.cplett.2013.12.002

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AN - SCOPUS:84891407098

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VL - 592

SP - 24

EP - 29

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

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

Abstract

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