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A Six-dimensional ab initio Potential Energy Surface and Bound States for the He–H2S Complex
朱华
作者单位E-mail
朱华 四川大学 zhuhua@scu.edu.cn 
摘要:
We present a new six-dimensional 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 coupled-cluster singles and doubles with noniterative inclusion of connected triples [CCSD(T)]-F12a level with augmented correlation-consistent polarized-valence triple-zeta(aug-cc-pVTZ) 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 six-dimensional potential over the , and coordinates. Each potential has a planar T-shaped global minimum, a planar local minimum, two in-plane saddle points as well as an out-plane saddle point. The global minimum is located at =3.46 ?, =109.9° and =0.0° with a well depth of 35.301 cm-1. 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 blue-shifted (0.025 cm-1 and 0.031 cm-1) and (0.041 cm-1 and 0.060 cm-1 ) for He–(para-H2S) and He–(ortho-H2S) in the and region of the H2S molecule, respectively.
关键词:  He–H2S, Potential energy surface, Bound state
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A Six-dimensional ab initio Potential Energy Surface and Bound States for the He–H2S Complex
朱华
Abstract:
We present a new six-dimensional 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 coupled-cluster singles and doubles with noniterative inclusion of connected triples [CCSD(T)]-F12a level with augmented correlation-consistent polarized-valence triple-zeta(aug-cc-pVTZ) 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 six-dimensional potential over the , and coordinates. Each potential has a planar T-shaped global minimum, a planar local minimum, two in-plane saddle points as well as an out-plane saddle point. The global minimum is located at =3.46 ?, =109.9° and =0.0° with a well depth of 35.301 cm-1. 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 blue-shifted (0.025 cm-1 and 0.031 cm-1) and (0.041 cm-1 and 0.060 cm-1 ) for He–(para-H2S) and He–(ortho-H2S) in the and region of the H2S molecule, respectively.
Key words:  He–H2S, Potential energy surface, Bound state