Potential Energy Surface for Single-bond Breaking in Alkanes: Study from by Block Correlated Coupled Cluster Method with the CASSCF Reference Function

Chem. J. Chinese Universities

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Potential Energy Surface for Single-bond Breaking in Alkanes: Study from by Block Correlated Coupled Cluster Method with the CASSCF Reference Function

SHEN Jun, FANG Tao, LI Shu-Hua^*, JIANG Yuan-Sheng

Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of Ministry of Education, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China

Received:2008-11-04 Revised:1900-01-01 Online:2008-12-10 Published:2008-12-10
Contact: LI Shu-Hua

Abstract

Abstract: The block correlated coupled cluster(BCCC) method, with the complete active space self-consistent-field(CASSCF) reference function(CAS-BCCC in short), were applied to investigate the potential energy surfaces(PESs) for single bond breaking in hydrocarbons(methane and ethane). A comparison of our results with other theoretical estimates shows that the present approach can provide quantitative descriptions for the whole dissociation curve.

Key words: Multireference(MR), Block correlated coupled cluster(BCCC) method, Bond breaking, Potential energy surface(PES)

CLC Number:

O641

TrendMD:

SHEN Jun, FANG Tao, LI Shu-Hua^*, JIANG Yuan-Sheng. Potential Energy Surface for Single-bond Breaking in Alkanes: Study from by Block Correlated Coupled Cluster Method with the CASSCF Reference Function[J]. Chem. J. Chinese Universities, doi: .

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Potential Energy Surface for Single-bond Breaking in Alkanes: Study from by Block Correlated Coupled Cluster Method with the CASSCF Reference Function

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