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

Abstract

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.

Keywords: equilibrium geometrical parameters potential energy curves spectroscopic constants vibrational energy levels

Received: 21 September 2015
Revised: 29 October 2015
Accepted manuscript online:

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

Fund:

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).

Corresponding Authors: Song Li
E-mail: lsong@yangtzeu.edu.cn

Cite this article:

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 2016 Chin. Phys. B 25 033101

[1]	Coufal O 1998 J. Phys. D: Appl. Phys. 31 2025
[2]	Manos D M and Flamm D L 1989 Plasma Etching: An Introduction (Boston: Academic)
[3]	Carrington A, Currie G N, Miller T A and Levy D H 1969 J. Chem. Phys. 50 2726
[4]	Lonardo G D and Trombetti A 1970 Trans. Faraday Soc. 66 2694
[5]	Hildenbrand D L 1973 J. Phys. Chem. 77 897
[6]	Kiang T and Zare R N 1980 J. Am. Chem. Soc. 102 4024
[7]	Amano T and Hirota E 1973 J. Mol. Spectrosc. 45 417
[8]	Endo Y, Saito S and Hirota E 1982 J. Mol. Spectrosc. 92 443
[9]	Morino I and Yamada K M T 2001 J. Mol. Spectrosc. 207 10
[10]	Endo Y, Nagai K, Yamada C and Hirota E 1983 J. Mol. Spectrosc. 97 213
[11]	Reddy R R, Reddy A S R and Rao T V R 1986 J. Quant. Spectrosc. Radiat. Transfer 35 167
[12]	O'Hare P A G and Wahl A C 1970 J. Chem. Phys. 53 2834
[13]	Companion A L 1972 Theoret. Chim. Acta 25 268
[14]	Staemmler V 1982 Theoret. Chim. Acta 62 69
[15]	Ziegler T and Gutsev G L 1992 J. Chem. Phys. 96 7623
[16]	King R A, Galbraith J M and Schaefer III H F 1996 J. Phys. Chem. 100 6061
[17]	Jr. Bauschlicher C W and Ricca A 1998 J. Phys. Chem. A 102 4722
[18]	Irikura K K 1995 J. Chem. Phys. 102 5357
[19]	Cheung Y S, Chen Y J, Ng C Y, Chiu S W and Li W K 1995 J. Am. Chem. Soc. 117 9725
[20]	Miller T M, Arnold S T and Viggiano A A 2003 Int. J. Mass Spectrom. 227 413
[21]	živný O and Czernek J 1999 Chem. Phys. Lett. 308 165
[22]	Nielsen I M B, Zou S L, Bowman J M and Janssen C L 2002 Chem. Phys. Lett. 352 26
[23]	Czernek J and živný O 2004 Chem. Phys. 303 137
[24]	Woon D E and Jr. Dunning T H 2009 J. Phys. Chem. A 113 7915
[25]	Yang X and Boggs J E 2005 J. Chem. Phys. 122 194307
[26]	Woon D E and Jr. Dunning T H 2009 Mol. Phys. 107 991
[27]	Leiding J, Woon D E and Jr. Dunning T H 2012 J. Phys. Chem. A 116 1655
[28]	Zhu Z L, Lang J H and Qiao H 2013 Acta Phys. Sin. 62 163103
[29]	Baluja K L and Tossell J A 2003 J. Phys. B: At. Mol. Opt. Phys. 36 19
[30]	Fisher E R, Kickel B L and Armentrout P B 1992 J. Chem. Phys. 97 4859
[31]	Polak M L, Gilles M K and Lineberger W C 1992 J. Chem. Phys. 96 7191
[32]	Peterson K A and Woods R C 1990 J. Chem. Phys. 92 7412
[33]	Midda S and Das A K 2004 Int. J Quant. Chem. 98 447
[34]	Werner H J and Knowles P J 1988 J. Chem. Phys. 89 5803
[35]	Werner H J and Knowles P J 1985 J. Chem. Phys. 82 5053
[36]	Werner H J, Knowles P J, Knizia G, et al. MOLPRO (ver. 2012.1), a Package of ab initio Programs
[37]	Douglas M and Kroll N M 1974 Ann. Phys. 82 89
[38]	Hess B A 1986 Phys. Rev. A 33 3742
[39]	Peterson KA, Woon D E and Jr. Dunning T H 1994 J. Chem. Phys. 100 7410
[40]	Feller D 1992 J. Chem. Phys. 96 6104
[41]	Li S, Zheng R, Chen S J and Fan Q C 2015 Mol. Phys. 113 1433
[42]	Li S, Zheng R, Chen S J, Zhu D S and Fan Q C 2014 Spectrochim. Acta Part A 133 735
[43]	Li S, Chen S J, Zhu D S and Fan Q C 2013 Comput. Theor. Chem. 1017 136
[44]	Murrell J N and Sorbie K S 1974 J. Chem. Soc. Faraday Trans. 70 1552
[45]	Le Roy R J Level 8.0: A Computer Program for Solving the Radial Schrödinger Equation for Bound and Quasibound Levels
[46]	Hotop H and Lineberger W C 1985 J. Phys. Chern. Ref. Data 14 731
[47]	Blondel C 1995 Phys. Scr. T58 31
[48]	Zhang Y P, Cheng C H, Kim J T, Stanojevic J and Eyler E E 2004 Phys. Rev. Lett. 92 203003
[49]	Zhang Y P, Song J P, Gan C L, Yan X A, Nie Z Q, Jiang T, Li L, Du K, Zhang X C, Lu K Q and Eyler E E 2006 Chin. Phys. 15 2288
[50]	Zhang Y P, Gan C L, Song J P, Yu X J, Ma R Q, Ge H, Jiang T, Lu K Q and Eyler E E 2005 Chin. Phys. Lett. 22 1114
[51]	Zhang Y P, Gan C L, Song J P, Yu X J, Ge H, Ma R Q, Li C S, Lu K Q and Eyler E E 2005 Chin. Phys. Lett. 22 1110

[1]	Theoretical study on the transition properties of AlF Yun-Guang Zhang(张云光), Ling-Ling Ji(吉玲玲), Ru Cai(蔡茹),Cong-Ying Zhang(张聪颖), and Jian-Gang Xu(徐建刚). Chin. Phys. B, 2022, 31(5): 053101.
[2]	Highly accurate theoretical study on spectroscopic properties of SH including spin-orbit coupling Shu-Tao Zhao(赵书涛), Xin-Peng Liu(刘鑫鹏), Rui Li(李瑞), Hui-Jie Guo(国慧杰), and Bing Yan(闫冰). Chin. Phys. B, 2021, 30(7): 073104.
[3]	Configuration interaction study on low-lying states of AlCl molecule Xiao-Ying Ren(任笑影), Zhi-Yu Xiao(肖志宇), Yong Liu(刘勇), and Bing Yan(闫冰). Chin. Phys. B, 2021, 30(5): 053101.
[4]	Exploration and elaboration of photo-induced proton transfer dynamical mechanism for novel 2-[1,3]dithian-2-yl-6-(7aH-indol-2-yl)-phenol sensor Lei Xu(许磊), Tian-Jie Zhang(张天杰), Qiao-Li Zhang(张巧丽), Da-Peng Yang(杨大鹏). Chin. Phys. B, 2020, 29(5): 053102.
[5]	Vibronic spectra of aluminium monochloride relevant to circumstellar molecule Jian-Gang Xu(徐建刚), Cong-Ying Zhang(张聪颖), Yun-Guang Zhang(张云光). Chin. Phys. B, 2020, 29(3): 033102.
[6]	Low-lying electronic states of aluminum monoiodide Xiang Yuan(袁翔), Shuang Yin(阴爽), Yi Lian(连艺), Pei-Yuan Yan(颜培源), Hai-Feng Xu(徐海峰), Bing Yan(闫冰). Chin. Phys. B, 2019, 28(4): 043101.
[7]	Exploring the effect of aggregation-induced emission on the excited state intramolecular proton transfer for a bis-imine derivative by quantum mechanics and our own n-layered integrated molecular orbital and molecular mechanics calculations Huifang Zhao(赵慧芳), Chaofan Sun(孙朝范), Xiaochun Liu(刘晓春), Hang Yin(尹航), Ying Shi(石英). Chin. Phys. B, 2019, 28(1): 018201.
[8]	Laser cooling of CH molecule: Insights from ab initio study Jie Cui(崔洁), Jian-Gang Xu(徐建刚), Jian-Xia Qi(祁建霞), Ge Dou(窦戈), Yun-Guang Zhang(张云光). Chin. Phys. B, 2018, 27(10): 103101.
[9]	Theoretical study of spin-forbidden cooling transitions of indium hydride using ab initio methods Yun-Guang Zhang(张云光), Hua Zhang(张华), Ge Dou(窦戈). Chin. Phys. B, 2017, 26(9): 093101.
[10]	Potential energy curves, transition dipole moments, and radiative lifetimes of KBe molecule Ming-Jie Wan(万明杰), Cheng-Guo Jin(金成国), You Yu(虞游), Duo-Hui Huang(黄多辉), Ju-Xiang Shao(邵菊香). Chin. Phys. B, 2017, 26(3): 033101.
[11]	MRCI+Q study of the low-lying electronic states of CdF including spin—orbit coupling Shu-Tao Zhao(赵书涛), Bing Yan(闫冰), Rui Li(李瑞), Shan Wu(武山), Qiu-Ling Wang(王秋玲). Chin. Phys. B, 2017, 26(2): 023105.
[12]	Low-lying electronic states of CuN calculated by MRCI method Shu-Dong Zhang(张树东), Chao Liu(刘超). Chin. Phys. B, 2016, 25(10): 103103.
[13]	Globally accurate ab initio based potential energy surface of H₂O⁺(X⁴A") Song Yu-Zhi (宋玉志), Zhang Yuan (张媛), Zhang Lu-Lu (张路路), Gao Shou-Bao (高守宝), Meng Qing-Tian (孟庆田). Chin. Phys. B, 2015, 24(6): 063101.
[14]	Potential energy curves and spectroscopic properties of X²Σ⁺ and A²Π states of ¹³C¹⁴N Liao Jian-Wen (廖建文), Yang Chuan-Lu (杨传路). Chin. Phys. B, 2014, 23(7): 073401.
[15]	Spectroscopic properties and radiative lifetimes of SiTe：A high-level multireference configuration interaction investigation Li Rui (李瑞), Zhang Xiao-Mei (张晓美), Jin Ming-Xing (金明星), Xu Hai-Feng (徐海峰), Yan Bing (闫冰). Chin. Phys. B, 2014, 23(5): 053101.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

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

Cite this article:

Online attention