Ab initio investigation of sulfur monofluoride and its singly charged cation and anion in their ground electronic state

doi:10.1088/1674-1056/25/3/033101

中国物理B ›› 2016, Vol. 25 ›› Issue (3): 33101-033101.doi: 10.1088/1674-1056/25/3/033101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Ab initio investigation of sulfur monofluoride and its singly charged cation and anion in their ground electronic state

Song Li(李松), Shan-Jun Chen(陈善俊), Yan Chen(陈艳), Peng Chen(陈朋)

School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou 434023, China

收稿日期:2015-09-21 修回日期:2015-10-29 出版日期:2016-03-05 发布日期:2016-03-05
通讯作者: Song Li E-mail:lsong@yangtzeu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11304023 and 11447172), the Young and Middle-Aged Talent of Education Burea of Hubei Province, China (Grant No. Q20151307), and the Yangtze Youth Talents Fund of Yangtze University, China (Grant No. 2015cqr21).

Ab initio investigation of sulfur monofluoride and its singly charged cation and anion in their ground electronic state

Song Li(李松), Shan-Jun Chen(陈善俊), Yan Chen(陈艳), Peng Chen(陈朋)

School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou 434023, China

Received:2015-09-21 Revised:2015-10-29 Online:2016-03-05 Published:2016-03-05
Contact: Song Li E-mail:lsong@yangtzeu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11304023 and 11447172), the Young and Middle-Aged Talent of Education Burea of Hubei Province, China (Grant No. Q20151307), and the Yangtze Youth Talents Fund of Yangtze University, China (Grant No. 2015cqr21).

摘要/Abstract

摘要：

The SF radical and its singly charged cation and anion, SF⁺ and SF^-, have been investigated on the MRCI/aug-cc-pVXZ (X = Q, 5, 6) levels of theory with Davidson correction. Both the core-valence correlation and the relativistic effect are considered. The extrapolating to the complete basis set (CBS) limit is adopted to remove the basis set truncation error. Geometrical parameters, potential energy curves (PECs), vibrational energy levels, spectroscopic constants, ionization potentials, and electron affinities of the ground electronic state for all these species are obtained. The information with respect to molecular characteristics of the SFⁿ (n=-1, 0, +1) systems derived in this work will help to extend our knowledge and to guide further experimental or theoretical researches.

关键词: equilibrium geometrical parameters, potential energy curves, spectroscopic constants, vibrational energy levels

Abstract:

Key words: equilibrium geometrical parameters, potential energy curves, spectroscopic constants, vibrational energy levels

中图分类号: (Ab initio calculations)

31.15.A-

31.15.vn (Electron correlation calculations for diatomic molecules) 33.15.Mt (Rotation, vibration, and vibration-rotation constants)

李松, 陈善俊, 陈艳, 陈朋. Ab initio investigation of sulfur monofluoride and its singly charged cation and anion in their ground electronic state[J]. 中国物理B, 2016, 25(3): 33101-033101.

Song Li(李松), Shan-Jun Chen(陈善俊), Yan Chen(陈艳), Peng Chen(陈朋). Ab initio investigation of sulfur monofluoride and its singly charged cation and anion in their ground electronic state[J]. Chin. Phys. B, 2016, 25(3): 33101-033101.

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Ab initio investigation of sulfur monofluoride and its singly charged cation and anion in their ground electronic state

Ab initio investigation of sulfur monofluoride and its singly charged cation and anion in their ground electronic state

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