高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

基于CASSCF参考函数的块相关耦合簇方法对烷烃中单键解离势能面研究

沈军, 方涛, 黎书华, 江元生   

  1. 南京大学化学化工学院, 介观化学教育部重点实验室, 理论与计算化学研究所, 南京 210093
  • 收稿日期:2008-11-04 修回日期:1900-01-01 出版日期:2008-12-10 发布日期:2008-12-10
  • 通讯作者: 黎书华

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   

  1. 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

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被引次数

1

摘要： 用以完全活化空间自洽场(CASSCF)波函数为参考波函数的块相关耦合簇(BCCC)方法(简称CAS-BCCC)研究了烷烃(甲烷和乙烷)中的单键解离过程的势能面(PES). 与其它理论方法比较的结果表明, 该方法可以对所研究的整个解离势能面给出定量准确的描述.

关键词: 多参考, 块相关耦合簇方法, 单键解离, 势能面

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)

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