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《Journal of Anhui Normal University(Natural Science)》 2018-02
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The Theoretical Study of ab Initio Potential Energy Surfaces of Kr-H_2 and Xe-H_2 Complex

ZHU Chao;LU Yue;DUAN Rui;QIAN Jing;FENG Er-yin;HUANG Wu-Ying;College of Physics and Electronic Information,Anhui Normal University;  
The two-dimensional potential energy surfaces of Kr-H_2 and Xe-H_2 complex have been calculated using the coupled cluster singles and doubles with noniterative inclusion of connected triples [CCSD( T) ] approach including a large basis set containing the bond function set 3s3p2d2f1g. The potential energy surface of Kr-H_2 and Xe-H_2 has also a collinear global minimum and a T-shape saddle point,respectively. For the Kr-H2 complex,the energy of the global minimum at R = 7. 10 a_0 is-62. 23 cm~(-1). The saddle point of the complex locates at R = 7. 07 a0 with the energy of -51. 68 cm~(-1). The potential well of Xe-H_2 is-68. 33 cm~(-1) and the height of the energy barrier is 12. 88 cm~(-1). These extremal positions also locate at R = 7. 51 a_0. It is clear that the potential energy surfaces of Kr-H_2 and Xe-H_2 are small angular anisotropy. There is almost no interaction of radial-angular coupling for Xe-H_2 complex.
【Fund】: 国家自然科学基金项目(11404006)
【CateGory Index】: O56
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