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《Guizhou Science》 2002-01
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Ab initio study of intermolecular potential for He-HCl and Ne-HCl

ZHANG Yu, WANG Wei-zhou, SHI Hong-yun(Department of Chemistry, Guizhou University, Guiyang, Guizhou 550025, P. R. China)  
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.
【Fund】: 贵州省教委及贵州省科委基金资助项目
【CateGory Index】: O641.12
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