【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.更多还原

【Abstract】 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.更多还原