Ab initio potential energy surface and bound states of the Xe-HF complex

作者：Zhang Chunzao^*; Wang Zhongquan; Yu Haijun; Du Jianming; Ma Jianguo

来源：Chemical Physics Letters, 2010, 495(4-6): 166-169.

DOI：10.1016/j.cplett.2010.06.066

The two-dimensional potential energy surface for the Xe-HF van der Waals interaction is calculated by the single and double excitation coupled-cluster theory with noniterative treatment of triple excitations [CCSD(T)]. Mixed basis sets, aug-cc-pVQZ for the H and F atom and aug-cc-pVQZ-PP for the Xe atom, with an additional (3s3p2d2f1g) set of midbond functions are used. There are two minima on the potential. The global minimum at R(e) = 7.05a(0) and theta(e) = 180 degrees with well depth -309.2906 cm(-1). The shallower minimum is located at R = 7.00a(0) and theta = 0 degrees. Based on the potential, the predicted transition frequencies are in good agreement with the experimental results.

• 出版日期2010-8-10
• 单位淮南师范学院