A new four-dimensional ab initio potential energy surface and predicted infrared spectra for the He鈥揅S2 complex
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- 作者：Jing Shang ; Ting Yuan ; Hua Zhu
- 关键词：Potential energy surface ; Infrared spectra ; He鈥揅S2 ; Ab initio
- 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
- 出版年：2016
- 出版时间：January 2016
- 年：2016
- 卷：135
- 期：1
- 全文大小：762 KB
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Ting Yuan (1) (2)
Hua Zhu (1) (2)
1. School of Chemistry, Sichuan University, Chengdu, 610064, China
2. State Key Laboratory of Biotherapy, Sichuan University, Chengdu, 610064, China - 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Theoretical and Computational Chemistry
Inorganic Chemistry
Organic Chemistry
Physical Chemistry - 出版者：Springer Berlin / Heidelberg
- ISSN：1432-2234
文摘
We present a new four-dimensional ab initio potential energy surface for He鈥揅S2 that is constructed at the coupled cluster and doubles with noniterative inclusion of connected triple [CCSD(T)] level with augmented correlation-consistent quadruplet-zeta (aug-cc-pVQZ) basis set plus midpoint bond functions. The \(Q_{1}\) and \(Q_{3}\) normal modes for the \(\nu_{1}\) symmetric stretching vibration and \(\nu_{3}\) antisymmetric stretching vibration of CS2 are involved in the construction of the He鈥揅S2 potential. Two vibrationally averaged potentials with CS2 at the vibrational ground and the \(\nu_{1} \text{ + }\nu_{3}\) excited states are generated from the integration of the four-dimensional potential over the \(Q_{1}\) and \(Q_{3}\) coordinates. Each potential is found to have a T-shaped global minimum. The radial discrete variable representation/angular finite basis representation method is employed to calculate the rovibrational states without separating the inter- and intramolecular vibrations. The calculated shift of band origin (0.2270 cm鈭?) agrees well with the experimental value (0.2278 cm鈭?). The frequencies and line intensities of the rovibrational transitions in the \(\nu_{1} \text{ + }\nu_{3}\) region of CS2 for the vdW vibrational ground state are also in good agreement with the observed infrared spectra. Keywords Potential energy surface Infrared spectra He鈥揅S2 Ab initio