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 Rm 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 Rm = 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 Rm = 0.385nm and a second minimum at Rm = 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 .
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