He-HCl和Ne-HCl分子间势的从头计算研究(英文)  

Ab initio study of intermolecular potential for He-HCl and Ne-HCl

作　　者：张愚[1] 王伟周[1] 史鸿运[1] 

机构地区：[1]贵州大学化学系

出　　处：《贵州科学》2002年第1期36-43,共8页Guizhou Science

基　　金：贵州省教委及贵州省科委基金资助项目

摘　　要：本文在CCSD(T)理论水平下 ,采用aug cc pVQZ基函数对He HCl和Ne HCl的分子间势进行了系统的研究。结果表明 :He HCl和Ne HCl均以线形结构存在。复合物He H Cl和He Cl H及其Ne H Cl和Ne Cl H的相互作用能几乎相等。文章的最后还对基函数及理论方法对分子间势的影响进行了详细的分析。The potential energy surfaces of the ground state of the He-HCl and Ne-HCl complexes have been calculated at the single and double excitation coupled-cluster method with noniterative perturbation treatment of triple excitation CCSD(T) level of theory. Calculations have been performed using the augmented correlation-consistent polarized quadruple zeta basis set (aug-cc-pVQZ). It is found that both complexes have in common linear equilibrium structures. The global minimum with a well depth of approximately 30.1 cm -1 has been found for the linear He-H-Cl geometry (Θ=0.0°) with the distance R m between the He atom and the center of mass of the HCl molecule equal to 0.383nm. In addition to the global minimum, there is a second minimum at R m=0.338nm andΘ=180° (He-Cl-H) with a well depth of 29.5 cm -1 . For Ne-HCl, There is a global minimum with a well depth of approximately 61.8 cm -1 corresponding to the linear Ne-H-Cl geometry (Θ=0.0°) at R m=0.385nm and a second minimum at R m=0.343pm and Θ=180° (a well depth of 57.2 cm -1 ). At last, we discuss the effects of the basis sets and theoretical methods. We find that the CCSD(T) interaction energies of the two minima of each complex are virtually the same.

关 键 词：从头计算 分子间势 PES CBS CCSD(T)理论 线形结构 基函数 

分 类 号：O641.12[理学—物理化学]