Please wait a minute...
Chin. Phys. B, 2019, Vol. 28(7): 073101    DOI: 10.1088/1674-1056/28/7/073101
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

Accurate all-electron calculation on the vibrational and rotational spectra of ground states for O2 and its ions

Qiao-Xia Wang(王巧霞), Yu-Min Wang(王玉敏), Ri Ma(马日), Bing Yan(闫冰)
Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin Province, Institution of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
Abstract  

The potential energy curves, spectroscopic constants, and low-lying vibration-rotation levels of ground-state O2 and its cation O2+ and anion O2- were calculated with the explicitly correlated multireference configuration interaction method. The zeroth-order reference wavefunction was treated with the complete active space multiconfigurational self-consistent field method, in which the active space was carefully selected, and an additional molecular orbital πu was added into the full valence active space. The electron correlation of the 1s core in the oxygen atom was considered in the computations. The Davidson correction on molecular energy was considered to account for higher electron excitation. The relativistic effects, including the scalar relativistic effect and spin-orbit coupling, were considered in the computation of potential energy curves. These physical effects on the spectroscopic constants were examined. The low-lying levels of vibration-rotation spectra of O2 and its ions were determined based on the computed potential energy curves. Comparisons with available experiments were made and excellent agreement was obtained for the vibrational and rotational parameters. The spectroscopic constants and vibration-rotation spectrum of O2-, which is sparse in experiments, were provided. Our study will shed some light on further theoretical and experimental studies on these simple but important molecular systems.

Keywords:  O2 molecule/molecular ion      explicitly correlated multireference configuration interaction      spectroscopic constant      vibration-rotation spectrum  
Received:  22 April 2019      Revised:  30 April 2019      Accepted manuscript online: 
PACS:  31.15.A- (Ab initio calculations)  
  31.15.V- (Electron correlation calculations for atoms, ions and molecules)  
  31.15.vn (Electron correlation calculations for diatomic molecules)  
  31.50.Bc (Potential energy surfaces for ground electronic states)  
Fund: 

Project supported by the National Key Research and Development Program of China (Grant No. 2017YFA0403300), the National Natural Science Foundation of China (Grant Nos. 91750104, 11574114, and 11874177), and the Natural Science Foundation of Jilin Province, China (Grant No. 20160101332JC).

Corresponding Authors:  Ri Ma, Bing Yan     E-mail:  rma@jlu.edu.cn;yanbing@jlu.edu.cn

Cite this article: 

Qiao-Xia Wang(王巧霞), Yu-Min Wang(王玉敏), Ri Ma(马日), Bing Yan(闫冰) Accurate all-electron calculation on the vibrational and rotational spectra of ground states for O2 and its ions 2019 Chin. Phys. B 28 073101

[1] Ferguson E E and Arnold F 1981 Acc. Chem. Res. 14 327
[2] Prabhakar R, Siegbahn P E M, Minaev B F and Ågren H 2002 J. Phys. Chem. B 106 3742
[3] 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
[4] Zhang Y P, Cheng C H, Kim J T, Stanojevic J and Eyler E E 2004 Phys. Rev. Lett. 92 203003
[5] 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
[6] 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
[7] Cheung A S C, Yoshino K, Esmond J R and Parkinson W H 1996 J. Mol. Spectrosc. 178 66
[8] Bytautas L and Ruedenberg K 2010 J. Chem. Phys. 132 074109
[9] Bytautas L, Matsunaga N and Ruedenberg K 2010 J. Chem. Phys. 132 074307
[10] Akahori T, Morioka Y, Tanaka T, Yoshil H, Hayaishi T and Ito K 1997 J. Chem. Phys. 107 4875
[11] Prasad C V V, Lacombe D, Walker K, Kong W, Bernath P and Hepburn J 1997 Mol. Phys. 91 1059
[12] Ervin K M, Anusiewicz I, Skurski P, Simons J and Lineberger W C 2003 J. Phys. Chem. A 107 8521
[13] Kerr J A, Huber K P and Herzberg G 1982 Anal. Chim. Acta 144 298
[14] Travers M J, Cowles D C and Ellison G B 1989 Chem. Phys. Lett. 164 449
[15] Liu H, Shi D, Sun J and Zhu Z 2016 Mol. Phys. 114 3150
[16] Shiozaki T, Knizia G and Werner H J 2011 J. Chem. Phys. 134 034113
[17] Werner H J, Knowles P J, Knizia G, Manby F R and Schütz M 2012 WIREs Comput. Mol. Sci. 2 242
[18] Hill J G, Mazumder S and Peterson K A 2010 J. Chem. Phys. 132 054108
[19] Wolf A, Reiher M and Hess B A 2002 J. Chem. Phys. 117 9215
[20] Reiher M and Wolf A 2004 J. Chem. Phys. 121 2037
[21] Reiher M and Wolf A 2004 J. Chem. Phys. 121 10945
[22] Berning A, Schweizer M, Werner H J, Knowles P J and Palmieri P 2000 Mol. Phys. 98 1823
[23] Le Roy R J 2017 J. Quant. Spectrosc. Radiat. Transf. 186 167
[24] Wei C, Zhang X, Ding D and Yan B 2016 Chin. Phys. B 25 013102
[25] Li C X, Guo Y C and Wang B B 2017 Acta Phys. Sin. 66 103101 (in Chinese)
[26] Yan B, Pan S, Wang Z and Yu J 2005 Acta Phys. Sin. 54 5618 (in Chinese)
[27] Zhang X, Shi D, Sun J and Zhu Z 2011 Mol. Phys. 109 1627
[28] Zheng L, Yang X, Wu L, Kaniki K, Gao Y, Liu Y and Chen Y 2005 J. Mol. Spectrosc. 229 131
[29] Deng L, Li C, He W, Zhu Y, Yang X and Chen Y 2012 J. Quant. Spectrosc. Radiat. Transf. 113 1547
[30] Song Y, Evans M, Ng C Y, Hsu C W and Jarvis G K 1999 J. Chem. Phys. 111 1905
[31] Lavrich D J, Buntine M A, Serxner D and Johnson M A 1993 J. Chem. Phys. 99 5910
[32] Albritton D L, Harrop W J, Schmeltekopf A L and Zare R N 1973 J. Mol. Spectrosc. 46 89
[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] 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.
[3] 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.
[4] 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.
[5] 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.
[6] 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). Chin. Phys. B, 2016, 25(3): 033101.
[7] 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.
[8] 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.
[9] 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.
[10] Multireference calculations on low-lying states and X3Πu-3Πg absorption spectra of indium dimer
Zhou Ling-Song (周凌松), Yan Bing (闫冰), Jin Ming-Xing (金明星). Chin. Phys. B, 2013, 22(4): 043102.
[11] Multi-reference configuration-interaction calculations on multiply charged ions of carbon monosulfide
Yan Bing (闫冰), Zhang Yu-Juan (张玉娟). Chin. Phys. B, 2013, 22(2): 023103.
[12] Further investigations of the low-lying electronic states of AsO+ radical
Zhu Zun-Lue (朱遵略), Qiao Hao (乔浩), Lang Jian-Hua (郎建华), Sun Jin-Feng (孙金锋). Chin. Phys. B, 2013, 22(10): 103102.
[13] An ab initio investigation of the low-lying electronic states of BeH
Dong Yan-Ran (董嫣然), Zhang Shu-Dong (张树东), Hou Sheng-Wei (侯圣伟), Cheng Qi-Yuan (程起元 ). Chin. Phys. B, 2012, 21(8): 083104.
[14] The theoretical study on the potential energy curve for X 3Δ state of TiO molecule
Xu Guo-Liang(徐国亮), Xia Yao-Zheng(夏要争), Jia Guang-Rui(贾光瑞), Liu Yu-Fang(刘玉芳), and Zhang Xian-Zhou(张现周). Chin. Phys. B, 2010, 19(9): 093102.
[15] Accurate ab initio study of low-lying electronic states of phosphorus nitride radical
Wang Jie-Min(王杰敏), Sun Jin-Feng(孙金锋), and Shi De-Heng(施德恒). Chin. Phys. B, 2010, 19(11): 113404.
No Suggested Reading articles found!