C_3-Ar复合物分子间势能面的ab initio计算及振动能级的研究  

ab initio INTERMOLECULAR POTENTIAL ENERGY SUEFACE AND VIBRATIONAL ENERGY LEVELS OF C_3-Ar

作　　者：孙传智[1] 张桂秋[1] 陈德展[1] 纪爱萍[1] 

机构地区：[1]山东师范大学化学化工与材料科学学院,济南250014

出　　处：《山东师范大学学报（自然科学版）》2007年第1期76-78,共3页Journal of Shandong Normal University(Natural Science)

基　　金：国家自然科学基金资助项目(20573070)

摘　　要：采用超分子耦合簇理论CCSD(T)方法和由键函数3s3p2d组成的大基组,计算得到了范德华体系C3-Ar在C3分子处于线性平衡构型时的全程分子间势能面.该势能面存在2个相等的极小值,分别为θ=75.5°,Rm=0.379nm,θ=104.5°,Rm=0.379nm,Vm=156.234cm-1,整个势能面表现强的各向异性.采用离散变量表象和Lanczos方法计算得到了C3-Ar体系的振动能级,计算结果表明,C3-Ar的CCSD(T)势能面支持64个振动束缚态.The intermolecular potential energy surface（PES）for C3 - Ar system in which the molecular C3 is at its equilibrium structure has been calculated by supramolecule method and CCSD （T） approach with a large basis set containing the bond function set 3s3p2d. There are two equal minima in the PES. θ = 75.5°, Rm = 0. 379 nm, θ = 104.5°, Rm = 0.379 nm, Vm = - 156. 234 cm^-1. The C3 -Ar potential energy surface is very strong anisotropic. The vibrational levels were obtained using the lanczos algorithm and discrete variable representation. The calculated results show that the CCSD（T）potential support 64 vibrational bound states of C3 -Ar complex.

关 键 词：C3-Ar 势能面 超分子方法 振动能级 

分 类 号：O64[理学—物理化学]