Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (6): 1011-1016. Previous Articles     Next Articles

Original Articles

Rg—HX(Rg=He,Ne;X=F,Cl,Br)分子间势的精确量子化学从头计算研究III.He—HBr

张愚;史鸿运;王伟周   

  1. 贵州大学化学系,贵阳(550025)
  • 发布日期:2002-06-15

High Level ab initio Study of Intermolecular Potential for the Rg— HX (Rg = He, Ne; X = F, Cl, Br) Complexes III. He—HBr

Zhang Yu;Shi Hongyun;Wang Weizhou   

  1. Department of Chemistry, Guizhou University,Guiyang(550025)
  • Published:2002-06-15

The potential energy surfaces of ground state of He—HBr complex have been calculated at several levels of theory, including the single and double excitation coupled-cluster method with noniterative perturbation treatment of triple excitation CCSD(T). Calculations have been performed using the augmented correlation-consistent polarized quadruple zeta basis set (aug-cc-pVQZ). Using the complete basis set (CBS), the global minimum with a well depth of approximately 28.792 cm~ (-1) has been found for the linear He—H—Br geometry (θ = 0.0°) with the distance R between the He atom and the center of mass of the HBr molecule equal to 0.407 nm. In addition to the global minimum, there is a second minimum at R = 0.343 nm and θ = 180°(a well depth of 35. 707 cm~(-1)). Finally the effects of the basis sets and theoretical methods on the intermolecular potential are discussed and a simple analytic form employing 17 adjustable parameters for fitting to the calculated PES is given.

Key words: AB INITIO CALCULATION, He, Ne, HBr, HF, HCl

CLC Number: