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A Sixdimensional ab initio Potential Energy Surface and Bound States for the He–H2S Complex 
朱华

四川大学


摘要: 
We present a new sixdimensional potential energy surface for He–H2S including the intramolecular , and normal modes for the symmetric stretching, bending and asymmetric stretching of H2S. The potential was calculated at the coupledcluster singles and doubles with noniterative inclusion of connected triples [CCSD(T)]F12a level with augmented correlationconsistent polarizedvalence triplezeta(augccpVTZ) basis set plus the midpoint bond function (3s3p2d1f1g). Three vibrationally averaged potentials with H2S at the vibrational ground state as well as the and excited states were generated from the integration of the sixdimensional potential over the , and coordinates. Each potential has a planar Tshaped global minimum, a planar local minimum, two inplane saddle points as well as an outplane saddle point. The global minimum is located at =3.46 ?, =109.9° and =0.0° with a well depth of 35.301 cm1. The radial discrete variable representation (DVR)/angular finite basis representation (FBR) method and the Lanczos algorithm were employed to calculate the rovibrational energy levels. The calculated band origins are blueshifted (0.025 cm1 and 0.031 cm1) and (0.041 cm1 and 0.060 cm1 ) for He–(paraH2S) and He–(orthoH2S) in the and region of the H2S molecule, respectively. 
关键词: He–H2S, Potential energy surface, Bound state 
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A Sixdimensional ab initio Potential Energy Surface and Bound States for the He–H2S Complex 
朱华

Si Chuan University

Abstract: 
We present a new sixdimensional potential energy surface for He–H2S including the intramolecular , and normal modes for the symmetric stretching, bending and asymmetric stretching of H2S. The potential was calculated at the coupledcluster singles and doubles with noniterative inclusion of connected triples [CCSD(T)]F12a level with augmented correlationconsistent polarizedvalence triplezeta(augccpVTZ) basis set plus the midpoint bond function (3s3p2d1f1g). Three vibrationally averaged potentials with H2S at the vibrational ground state as well as the and excited states were generated from the integration of the sixdimensional potential over the , and coordinates. Each potential has a planar Tshaped global minimum, a planar local minimum, two inplane saddle points as well as an outplane saddle point. The global minimum is located at =3.46 ?, =109.9° and =0.0° with a well depth of 35.301 cm1. The radial discrete variable representation (DVR)/angular finite basis representation (FBR) method and the Lanczos algorithm were employed to calculate the rovibrational energy levels. The calculated band origins are blueshifted (0.025 cm1 and 0.031 cm1) and (0.041 cm1 and 0.060 cm1 ) for He–(paraH2S) and He–(orthoH2S) in the and region of the H2S molecule, respectively. 
Key words: He–H2S, Potential energy surface, Bound state 



