Accurate spectroscopic constants of the lowest two electronic states in S2 molecule with explicitly correlated method

doi:10.1088/1674-1056/25/1/013102

中国物理B ›› 2016, Vol. 25 ›› Issue (1): 13102-013102.doi: 10.1088/1674-1056/25/1/013102

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Accurate spectroscopic constants of the lowest two electronic states in S₂ molecule with explicitly correlated method

Changli Wei(魏长立), Xiaomei Zhang(张晓美), Dajun Ding(丁大军), Bing Yan(闫冰)

Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

收稿日期:2015-08-30 修回日期:2015-09-16 出版日期:2016-01-05 发布日期:2016-01-05
通讯作者: Bing Yan E-mail:yanbing@jlu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grand No. 11574114) and the Natural Science Foundation of Jilin Province, China (Grand No. 20150101003JC).

Accurate spectroscopic constants of the lowest two electronic states in S₂ molecule with explicitly correlated method

Changli Wei(魏长立), Xiaomei Zhang(张晓美), Dajun Ding(丁大军), Bing Yan(闫冰)

Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

Received:2015-08-30 Revised:2015-09-16 Online:2016-01-05 Published:2016-01-05
Contact: Bing Yan E-mail:yanbing@jlu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grand No. 11574114) and the Natural Science Foundation of Jilin Province, China (Grand No. 20150101003JC).

摘要/Abstract

摘要：

A computational scheme for accurate spectroscopic constants was presented in this work and applied to the lowest two electronic states of sulfur dimer. A high-level ab initio calculation utilizing explicitly correlated multireference configuration interaction method (MRCI-F12) was performed to compute the potential energy curves (PECs) of the ground triplet X³Σ_g^- and first excited singlet a¹Δ^g states of sulfur dimer with cc-pCVXZ-F12(X=m T, Q) basis sets. The effects of Davidson modification, core-valence correlation correction, and scalar relativistic correction on the spectroscopic constants were examined. The vibration-rotation spectra of the two electronic states were provided. Our computational results show excellent agreement with existing available experimental values, and the errors of main spectroscopic constants are within 0.1% order of magnitude. The present computational scheme is cheap and accurate, which is expected for extensive investigations on the potential energy curves or surfaces of other molecular systems.

关键词: sulfur dimer, MRCI-F12, spectroscopic parameter, core-valence correlation

Abstract:

Key words: sulfur dimer, MRCI-F12, spectroscopic parameter, core-valence correlation

中图分类号: (Ab initio calculations)

31.15.A-

31.15.vn (Electron correlation calculations for diatomic molecules) 31.50.Bc (Potential energy surfaces for ground electronic states) 31.50.Df (Potential energy surfaces for excited electronic states)

魏长立, 张晓美, 丁大军, 闫冰. Accurate spectroscopic constants of the lowest two electronic states in S₂ molecule with explicitly correlated method[J]. 中国物理B, 2016, 25(1): 13102-013102.

Changli Wei(魏长立), Xiaomei Zhang(张晓美), Dajun Ding(丁大军), Bing Yan(闫冰). Accurate spectroscopic constants of the lowest two electronic states in S₂ molecule with explicitly correlated method[J]. Chin. Phys. B, 2016, 25(1): 13102-013102.

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Accurate spectroscopic constants of the lowest two electronic states in S₂ molecule with explicitly correlated method

Accurate spectroscopic constants of the lowest two electronic states in S₂ molecule with explicitly correlated method

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