Spectroscopic properties of low-lying excited electronic states for CF- anion based on ab initio calculation

Zhou Rui; Li Chuan-Liang; He Xiao-Hu; Qiu Xuan-Bing; Meng Hui-Yan; Li Ya-Chao; Lai Yun-Zhong; Wei Ji-Lin; Deng Lun-Hua

doi:10.7498/aps.66.023101

Abstract

CF- anion is very important for collisional ionization reactions, electron transfer from Rydberg atoms and electron attachment. Potential energy curves (PECs) of five low-lying excited electronic states, X3Σ-, a1Δ, b1Σ+, A3Π and c31Π of CF-, are calculated by using the internally contracted multireference configuration interaction (icMRCI) approach. Ro-vibrational levels of these electronic states are derived through solving the radial Schrödinger ro-vibrational equation, and then the molecular parameters are obtained by fitting. Our results for X3Σ- agree well with those in the references. We compute the electronic dipole moments (EDMs) of these states with different bound lengths, and analyze the relationship between the electronic configurations and EDMs. The electronic transition dipole moment matrix elements, Franck-Condon factors and oscillator strengths f00 of A3Π-X3Σ- are evaluated, and radiative lifetimes of five lowest vibrational levels of A3Π state are derived. Finally the predissociation mechanism of A3Π state is discussed in detail, and the dissociation lifetimes of high vibrational levels are obtained.

Keywords:

Authors and contacts

1.
School of Applied Science, Taiyuan University of Science and Technology, Taiyuan 030024, China;
2.
State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200062, China

Corresponding author: Li Chuan-Liang, clli@tyust.edu.cn

Funds: Project is supported by the National Natural Science Foundation of China (Grant No. 11504256), the Open Funds of the Key Laboratory of Time and Frequency Primary Standards and the State Key Laboratory of Precision Spectroscopy, China, the Technological Innovation Programs of Higher Education Institutions in Shanxi, China (Grant Nos. 2014146, 2015166), and the Jincheng Programs for Science and Technology, China (Grant No. 1201501004-22).

References

[1]	Morino I, Yamada K M T, Belov S P, Winnewisser G 2000 Astrophys. J. 532 377
[2]	Neufeld D A, Schilke P, Menten K M, Wolfire M G, Black J H, Schuller F, Mller H S P, Thorwirth S, Gsten R, Philipp S 2006 Astron. Astrophys. 454 37
[3]	Guzmán V, Pety J, Gratier P, Goicoechea J R, Gerin M, Roueff E, Teyssier D 2012 Astron. Astrophys. 543 1
[4]	Reid C J 1996 Chem. Phys. 210 501
[5]	Coburn J W 1982 Plasma Chem. Plasma Proc. 2 1
[6]	Booth J P, Hancock G, Perry N D 1987 Appl. Phys. Lett. 50 318
[7]	Faber K T, Malloy K J 1992 Boston:Academic Press 37 79
[8]	Miyata K, Hori M, Goto T 1996 J. Vac. Sci. Technol. A 14 2343
[9]	Georgieva V, Bogaerts A, Gijbels R 2003 J. Appl. Phys. 94 3748
[10]	MorrisR A, Viggiano A A, Paulson J F 1994 J. Chem. Phys. 100 1767
[11]	Xie Y M, Henry F, Schaefer Ⅲ 1994 J. Chem. Phys. 101 10191
[12]	Hiraoka K, Mochizuki N, Wada A, Okada H, Ichikawa T, Asakawa D, Yazawa I 2008 Int. J. Mass Spectrom. 272 22
[13]	MorrisR A 1992 J. Chern. Phys. 97 2372
[14]	Thynne J C J, Macneil K A G, Mass I J 1970 Spectry Ion. Phys. 5 329
[15]	O'Hare P A G, Wahl A C 1971 J. Chem. Phys. 5 666
[16]	Gutsev G L, Ziegler A 1991 J. Phys. Chem. 95 7220
[17]	Gutsev G L 1992 Chem. Phys. 163 59
[18]	Rodriquez C F, Hopkinson A C 1993 J. Phys. Chem. 97 849
[19]	Ricca A 1999 J. Phys. Chem. A 103 1876
[20]	Rendell A P, Bauschlicher Jr C W, Langhoff S R 1989 Chem. Phys. Lett. 163 354
[21]	Petsalakis I D, Theodorakopoulos G 2011 Chem. Phys. Lett. 508 17
[22]	Dyke J M, Hooper N, Morris A 2001 J. Electron Spectrosc. Relat. Phenom. 119 49
[23]	Sandoval L, Amero J M, Vazquez G J, Palma A 2014 J. Mol. Model. 20 2300
[24]	Xing W, Liu H, Shi D H, Sun J F, Zhu Z L 2016 Acta Phys. Sin. 65 033102 (in Chinese)[邢伟, 刘慧, 施德恒, 孙金峰, 朱遵略2016物理学报65 033102]
[25]	Li C, Deng L, Zhang Y, Wu L, Yang X, Chen Y 2011 J. Phys. Chem. A 115 2978
[26]	Li R, Wei C L, Sun Q X, Sun E P, Xu H F, Yan B 2013 J. Phys. Chem. A 117 2373
[27]	Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 8 61
[28]	Richartz A, Buenker R J 1978 Chem. Phys. 28 305
[29]	Reiher M, Wolf A 2004 J.Chem. Phys. 121 2037
[30]	Reiher M, Wolf A 2004 J. Chem.Phys. 121 10945
[31]	Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[32]	Knowles, Werner H J 1988 Chem. Phys. Lett. 145 514
[33]	Berning A, Schweizer M, Werner H J, Knowles P J, Palmieri P 2000 Mol. Phys. 98 1823
[34]	Le Roy R J 2007 LEVEL 8.0:A Computer Program for Solving the Radial Schrödinger Equation for Bound and Quasibound Levels (University of Waterloo Chemical-Physics Research Report CP-663)
[35]	Zou W L, Liu W J 2005 J. Comput. Chem. 26 106
[36]	Chabalowski C F, Peyerimhoff S D, Buenker R J 1983 Chem. Phys. 81 57
[37]	Herzberg G (translated by Wang D C) 1983 Molecular Spectra and Molecular Structure (Vol. 1) (Beijing:Science Press) pp321-325(in Chinese)[赫兹堡G著(王鼎昌译) 1983分子光谱与分子结构(第1卷) (北京:科学出版社)第321–325页
[38]	Lefebvre-Brion H, Field R W 2004 The Spectra and Dynamics of Diatomic Molecules (New York:Academic Press) pp161-164
[39]	Yao H B, Zheng Y J 2011 Acta Phys. Sin. 60 128201 (in Chinese)[姚洪斌, 郑雨军2011物理学报60 128201]
[40]	Liu X J, Miao F J, Li R, Zhang C H 2015 Acta Phys. Sin. 64 123101 (in Chinese)[刘晓军, 苗凤娟, 李瑞, 张存华2015物理学报64 123101]
[41]	Banerjee S, Montgomery J A, Byrd J N 2012 Chem. Phys. Lett. 542 138

Cited By

[1]	Morino I, Yamada K M T, Belov S P, Winnewisser G 2000 Astrophys. J. 532 377
[2]	Neufeld D A, Schilke P, Menten K M, Wolfire M G, Black J H, Schuller F, Mller H S P, Thorwirth S, Gsten R, Philipp S 2006 Astron. Astrophys. 454 37
[3]	Guzmán V, Pety J, Gratier P, Goicoechea J R, Gerin M, Roueff E, Teyssier D 2012 Astron. Astrophys. 543 1
[4]	Reid C J 1996 Chem. Phys. 210 501
[5]	Coburn J W 1982 Plasma Chem. Plasma Proc. 2 1
[6]	Booth J P, Hancock G, Perry N D 1987 Appl. Phys. Lett. 50 318
[7]	Faber K T, Malloy K J 1992 Boston:Academic Press 37 79
[8]	Miyata K, Hori M, Goto T 1996 J. Vac. Sci. Technol. A 14 2343
[9]	Georgieva V, Bogaerts A, Gijbels R 2003 J. Appl. Phys. 94 3748
[10]	MorrisR A, Viggiano A A, Paulson J F 1994 J. Chem. Phys. 100 1767
[11]	Xie Y M, Henry F, Schaefer Ⅲ 1994 J. Chem. Phys. 101 10191
[12]	Hiraoka K, Mochizuki N, Wada A, Okada H, Ichikawa T, Asakawa D, Yazawa I 2008 Int. J. Mass Spectrom. 272 22
[13]	MorrisR A 1992 J. Chern. Phys. 97 2372
[14]	Thynne J C J, Macneil K A G, Mass I J 1970 Spectry Ion. Phys. 5 329
[15]	O'Hare P A G, Wahl A C 1971 J. Chem. Phys. 5 666
[16]	Gutsev G L, Ziegler A 1991 J. Phys. Chem. 95 7220
[17]	Gutsev G L 1992 Chem. Phys. 163 59
[18]	Rodriquez C F, Hopkinson A C 1993 J. Phys. Chem. 97 849
[19]	Ricca A 1999 J. Phys. Chem. A 103 1876
[20]	Rendell A P, Bauschlicher Jr C W, Langhoff S R 1989 Chem. Phys. Lett. 163 354
[21]	Petsalakis I D, Theodorakopoulos G 2011 Chem. Phys. Lett. 508 17
[22]	Dyke J M, Hooper N, Morris A 2001 J. Electron Spectrosc. Relat. Phenom. 119 49
[23]	Sandoval L, Amero J M, Vazquez G J, Palma A 2014 J. Mol. Model. 20 2300
[24]	Xing W, Liu H, Shi D H, Sun J F, Zhu Z L 2016 Acta Phys. Sin. 65 033102 (in Chinese)[邢伟, 刘慧, 施德恒, 孙金峰, 朱遵略2016物理学报65 033102]
[25]	Li C, Deng L, Zhang Y, Wu L, Yang X, Chen Y 2011 J. Phys. Chem. A 115 2978
[26]	Li R, Wei C L, Sun Q X, Sun E P, Xu H F, Yan B 2013 J. Phys. Chem. A 117 2373
[27]	Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 8 61
[28]	Richartz A, Buenker R J 1978 Chem. Phys. 28 305
[29]	Reiher M, Wolf A 2004 J.Chem. Phys. 121 2037
[30]	Reiher M, Wolf A 2004 J. Chem.Phys. 121 10945
[31]	Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[32]	Knowles, Werner H J 1988 Chem. Phys. Lett. 145 514
[33]	Berning A, Schweizer M, Werner H J, Knowles P J, Palmieri P 2000 Mol. Phys. 98 1823
[34]	Le Roy R J 2007 LEVEL 8.0:A Computer Program for Solving the Radial Schrödinger Equation for Bound and Quasibound Levels (University of Waterloo Chemical-Physics Research Report CP-663)
[35]	Zou W L, Liu W J 2005 J. Comput. Chem. 26 106
[36]	Chabalowski C F, Peyerimhoff S D, Buenker R J 1983 Chem. Phys. 81 57
[37]	Herzberg G (translated by Wang D C) 1983 Molecular Spectra and Molecular Structure (Vol. 1) (Beijing:Science Press) pp321-325(in Chinese)[赫兹堡G著(王鼎昌译) 1983分子光谱与分子结构(第1卷) (北京:科学出版社)第321–325页
[38]	Lefebvre-Brion H, Field R W 2004 The Spectra and Dynamics of Diatomic Molecules (New York:Academic Press) pp161-164
[39]	Yao H B, Zheng Y J 2011 Acta Phys. Sin. 60 128201 (in Chinese)[姚洪斌, 郑雨军2011物理学报60 128201]
[40]	Liu X J, Miao F J, Li R, Zhang C H 2015 Acta Phys. Sin. 64 123101 (in Chinese)[刘晓军, 苗凤娟, 李瑞, 张存华2015物理学报64 123101]
[41]	Banerjee S, Montgomery J A, Byrd J N 2012 Chem. Phys. Lett. 542 138

[1]	Guo Rui, Tan Han, Yuan Qin-Yue, Zhang Qing, Wan Ming-Jie. Spectroscopic and transition properties of LiCl^– anion. Acta Physica Sinica, 2022, 71(4): 043101. doi: 10.7498/aps.71.20211688
[2]	. Spectroscopic and transition properties of LiCl- anion. Acta Physica Sinica, 2021, (): . doi: 10.7498/aps.70.20211688
[3]	Xing Wei, Sun Jin-Feng, Shi De-Heng, Zhu Zun-Lüe. Theoretical study of spectroscopic properties of 5 -S and 10 states and laser cooling for AlH+ cation. Acta Physica Sinica, 2018, 67(19): 193101. doi: 10.7498/aps.67.20180926
[4]	Wei Chang-Li, Liao Hao, Luo Tai-Sheng, Ren Yin-Shuan, Yan Bing. Theoretical study on potential curves and spectroscopic constants of low-lying electronic states of Na₂⁺ cation. Acta Physica Sinica, 2018, 67(24): 243101. doi: 10.7498/aps.67.20181690
[5]	Yu Geng-Hua, Yan Hui, Gao Dang-Li, Zhao Peng-Yi, Liu Hong, Zhu Xiao-Ling, Yang Wei. Calculationof isotope shift of Mg+ ion by using the relativistic multi-configuration interaction method. Acta Physica Sinica, 2018, 67(1): 013101. doi: 10.7498/aps.67.20171817
[6]	Xing Wei, Sun Jin-Feng, Shi De-Heng, Zhu Zun-Lüe. icMRCI+Q study on spectroscopic properties and predissociation mechanisms of electronic states of BF+ cation. Acta Physica Sinica, 2018, 67(6): 063301. doi: 10.7498/aps.67.20172114
[7]	Xing Wei, Liu Hui, Shi De-Heng, Sun Jin-Feng, Zhu Zun-Lüe. icMRCI+Q study on spectroscopic properties of twelve -S states and twenty-three states of the CF+ cation. Acta Physica Sinica, 2016, 65(3): 033102. doi: 10.7498/aps.65.033102
[8]	Wang Jie-Min, Wang Xi-Juan, Tao Ya-Ping. Spectroscopic parameters and molecular constants of 75As32S+ and 75As34S+. Acta Physica Sinica, 2015, 64(24): 243101. doi: 10.7498/aps.64.243101
[9]	Xing Wei, Liu Hui, Shi De-Heng, Sun Jin-Feng, Zhu Zun-Lü, Lü Shu-Xia. Theoretical study on spectroscopic properties and predissociation mechanisms of the electronic states of carbon monofluoride. Acta Physica Sinica, 2015, 64(15): 153101. doi: 10.7498/aps.64.153101
[10]	Li Gui-Xia, Jiang Yong-Chao, Ling Cui-Cui, Ma Hong-Zhang, Li Peng. The characteristics of excited states for HF+ ion under spin-orbit coupling. Acta Physica Sinica, 2014, 63(12): 127102. doi: 10.7498/aps.63.127102
[11]	Li Song, Han Li-Bo, Chen Shan-Jun, Duan Chuan-Xi. Potential energy function and spectroscopic parameters of SN- molecular ion. Acta Physica Sinica, 2013, 62(11): 113102. doi: 10.7498/aps.62.113102
[12]	Wang Jie-Min, Zhang Lei, Shi De-Heng, Zhu Zun-Lue, Sun Jin-Feng. A Multi-reference configuration interaction investigation of the X2+and A2 low-lying electronic states of AsO+ isotope ion. Acta Physica Sinica, 2012, 61(15): 153105. doi: 10.7498/aps.61.153105
[13]	Xing Wei, Liu Hui, Shi De-Heng, Sun Jin-Feng, Zhu Zun-Lüe. Investigations on spectroscopic parameters and molecular constants of SO+ (b4∑-) cation. Acta Physica Sinica, 2012, 61(24): 243102. doi: 10.7498/aps.61.243102
[14]	Liu Hui, Xing Wei, Shi De-Heng, Zhu Zun-Lue, Sun Jin-Feng. Study on spectroscopic parameters and molecular constants of CS+(X2Σ+) and CS+(A2Π) by MRCI. Acta Physica Sinica, 2011, 60(4): 043102. doi: 10.7498/aps.60.043102
[15]	Wang Jie-Min, Sun Jin-Feng. Multireference configuration interaction study on spectroscopic parameters and molecular constants of AsN(X1 +) radical. Acta Physica Sinica, 2011, 60(12): 123103. doi: 10.7498/aps.60.123103
[16]	Shi De-Heng, Zhang Jin-Ping, Sun Jin-Feng, Liu Yu-Fang, Zhu Zun-Lüe. Elastic collision between S and D atoms at low temperatures and accurate analytic interaction potential and molecular constants of the SD(X2Π) radical. Acta Physica Sinica, 2009, 58(11): 7646-7653. doi: 10.7498/aps.58.7646
[17]	Wan Jian-Jie, Xie Lu-You, Dong Chen-Zhong, Jiang Jun, Yan Jun. Theoretical study of forbidden M1, M2, E2 transitions for highly charged Ni-like ions. Acta Physica Sinica, 2007, 56(1): 152-159. doi: 10.7498/aps.56.152
[18]	Qian Qi, Yang Chuan-Lu, Gao Feng, Zhang Xiao-Yan. Multi-reference configuration interaction study on analytical potential energy function and spectroscopic constants of XOn(X=S,Cl; n=0,±1). Acta Physica Sinica, 2007, 56(8): 4420-4427. doi: 10.7498/aps.56.4420
[19]	Xu Hai-Feng, Guo Ying, Li Qi-Feng, Dai Jing-Hua, Liu Shi-Lin, Ma Xing-Xiao. The spectral assignment for the A2Σ+←X2Π transition of N2O+ ions. Acta Physica Sinica, 2004, 53(4): 1027-1033. doi: 10.7498/aps.53.1027
[20]	QI JING-BO, CHEN CHONG-YANG, WANG YAN-SEN. ELECTRON IMPACT IONIZATION CROSS SECTIONS FOR THE Na-LIKE IONS. Acta Physica Sinica, 2001, 50(8): 1475-1480. doi: 10.7498/aps.50.1475

Catalog

Vol. 66, Issue 2 - 2017-01-20

Metrics

Abstract views: 5630
PDF Downloads: 229
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板