The Weak Interaction on CO_2...CO van der Waals Complex: A Theoretical Study

作     者：CAO Zhao-hua BU Yu-xiang 等 

作者机构：InstituteofTheoreticalChemistryShandongUniversityJinan250100P.R.China DepartmentofChemistryQufuNormaluniversityQufu273165P.R.China 

出 版 物：《Chemical Research in Chinese Universities》 (高等学校化学研究（英文版）)

年 卷 期：2003年第19卷第1期

页      面：94-99页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：Supported by the National Natural Science Foundation of China(No.2 99730 2 2 ) the Foundation for Key Teachers inuniversity of State Ministry of Education of China and the Natural Science Foundation of Shandong Province 

主　　题：CO 2...CO van der Waals complex Weak interaction MP2 calculation DFT calculation 

摘      要：The geometries of van der Waals complex CO 2...CO were optimized at DFT and second order Moller Plesset perturbation(MP2) levels with the large basis set, three stable structures were found. The most stable structure has a T shape geometry in which the CO lies along the C 2 axis of CO 2, with the two C atoms direct contact and R (C...C)=0 3227 nm. The corresponding energies of the most stable structure were calculated by means of MP2, MP4D, MP4DQ, MP4SDTQ, MP4SDQ, CCSD and CCSD(T) methods. The BSSE(basis set superposition error) was eliminated by the Boys Bernardi counterpoise correction(CP) method. According to thermodynamics data, van der Waals complex CO 2...CO can be found at a low temperature and/or a high pressure. There is a little charge transferred between the two interacted subunits. In the most stable structure, CO 2 is the acceptor and CO is the donor.