Theoretical study of spectroscopic properties of 5 -S and 10  states and laser cooling for AlH+ cation

Xing Wei; Sun Jin-Feng; Shi De-Heng; Zhu Zun-Lüe

doi:10.7498/aps.67.20180926

Abstract

In this paper, we calculate the potential energy curves of 5 -S and 10 , which arise from the first two dissociation limits of the AlH+ cation. The calculations are done using the complete active space self-consistent field method, which combines with the valence internally contracted multireference configuration interaction plus the Davidson modification (icMRCI+Q) approach with the aug-cc-pV6Z basis set. To improve the reliability and accuracy of the potential energy curves, the core-valence correlation and scalar relativistic correction, as well as the extrapolation of potential energy to the complete basis set limit are taken into account. The spin-orbit coupling is computed using the state interaction approach with the Breit-Pauli Hamiltonian. Employing the potential energy curves obtained in this study, we evaluate the spectroscopic parameters and vibrational levels for the bound and quasi-bound 4 -S and 8 states. The computed spectroscopic constants of X2+ and A2 states are all in agreement with the available experimental data. Moreover, the present theoretical energy separations between each higher channel (Al+(3P0) + H(2S1/2), Al+(3P1) + H(2S1/2), and Al+(3P2) + H(2S1/2) and the lowest one (Al+(1S0) + H(2S1/2)) are in excellent agreement with the experimental values. The transition dipole moments are calculated using the valence internally contracted multireference configuration interaction approach with the aug-cc-pV6Z basis set for the 2(1/2) X21/2+ and A23/2X21/2+. Based on the obtained potential energy curves and transition dipole moments, highly diagonally distributed Franck-Condon factors (f00 and f11) and large vibrational branching ratios are determined for the 2(1/2)1st well (v'=0, 1) X21/2+ (v) and A23/2(v'=0,1)X21/2+(v) transitions; short spontaneous radiative lifetime and narrow radiative width for the 2(1/2)1st well (v'=0, 1) and A23/2 (v'=0, 1) are also predicted in this study, which are suitable for the rapid laser cooling of the AlH+ cation. The three required laser cooling wavelengths are all in the ultraviolet region, that is, 1) for the X21/2+(v) 2(1/2)1st well (v') transition:the main repumping laser 00=358.74 nm, two repumping lasers 10=379.27 nm and 21=374.86 nm; 2) for the X21/2+ (v) A23/2 (v') transition:the main repumping laser 00=357.43 nm, two repumping lasers 10=377.80 nm and 21=373.26 nm. In addition, the recoil temperature for the X21/2+ (v=0) 2(1/2)1st well (v'=0) and X21/2+ (v=0) A23/2 (v'=0) transitions are obtained. The results imply the feasibility of laser cooling of AlH+ cation. In addition, the spin-orbit coupling effect on the spectroscopic parameter, vibrational level, and laser cooling of AlH+ cation are evaluated.

Keywords:

spectroscopic parameters /
spin-orbit coupling /
Franck-Condon factors and radiative lifetimes /
laser cooling

Authors and contacts

1.
School of Materials Science and Engineering, Henan University of Science and Technology, Luoyang 471023, China;
2.
College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China;
3.
College of Physics and Materials Science, Henan Normal University, Xinxiang 453007, China

Corresponding author: Sun Jin-Feng, jfsun@haust.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 61275132, 11274097).

References

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[2]	Nguyen J H V, Viteri C R, Hohenstein E G, Sherrill C D, Brown K R, Odom B 2011 New J. Phys. 13 063023
[3]	Lien C Y, Seck C M, Lin Y W, Nguyen J H V, Tabor D A, Odom B C 2014 Nat. Commun. 5 4783
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[5]	Holst W 1934 Z. Phys. 89 40
[6]	Almy G M, Watson M C 1934 Phys. Rev. 45 871
[7]	Rafi M, Baig M A, Qureshi M H 1980 IL. Nuo. Cim. 56 289
[8]	Balfour W J, Lindgren B 1984 J. Phys. B:At. Mol. Opt. Phys. 17 L861
[9]	Mller B, Ottinger C 1986 J. Chem. Phys. 85 232
[10]	Mller B, Ottinger C 1988 Z. Naturforsch. A:Phys. Sci. 43 1007
[11]	Szajna W, Zachwieja M 2011 J. Mol. Spectrosc. 269 56
[12]	Seck C M, Hohenstein E G, Lien C Y, Stollenwerk P R, Odom B C 2014 J. Mol. Spectrosc. 300 108
[13]	Rosmus P, Meyer W 1977 J. Chem. Phys. 66 13
[14]	Guest M F, Hirst D M 1981 Chem. Phys. Lett. 84 167
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[16]	Li G X, Gao T, Zhang Y G 2008 Chin. Phys. B 17 2040
[17]	Ferrante F, Prestianni A, Armata N 2017 Theor. Chem. Acc. 136 3
[18]	Wu D L, Tan B, Zeng X F, Wan H J, Xie A D, Yan B, Ding D J 2016 Chin. Phys. Lett. 33 063102
[19]	Luo H F, Wan M J, Huang D H 2018 Acta Phys. Sin. 67 043101 (in Chinese) [罗华锋, 万明杰, 黄多辉 2018 物理学报 67 043101]
[20]	Li Y C, Meng T F, Li C L, Qiu X B, He X H, Yang W, Guo M J, Lai Y Z, Wei J L, Zhao Y T 2017 Acta Phys. Sin. 66 163101 (in Chinese) [李亚超, 孟腾飞, 李传亮, 邱选兵, 和小虎, 杨雯, 郭苗军, 赖云忠, 魏计林, 赵延霆 2017 物理学报 66 163101]
[21]	Zhang Y G, Zhang H, Dou G, Xu J G 2017 Acta Phys. Sin. 66 233101 (in Chinese) [张云光, 张华, 窦戈, 徐建刚 2017 物理学报 66 233101]
[22]	Yang R, Tang B, Gao T 2016 Chin. Phys. B 25 043101
[23]	Zhang Q Q, Yang C L, Wang M S, Ma X G, Liu W W 2018 Spectrochim. Acta Part A:Mol. Biomol.Spectrosc. 193 78
[24]	Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[25]	Langhoff S R, Davidson E R 1974 Int. J. Quantum. Chem. 8 61
[26]	Woon D E, Dunning Jr T H 1994 J. Chem. Phys. 100 2975
[27]	van Mourikt T, Wilson A K, Dunning Jr T H 1999 Mol. Phys. 96 529
[28]	Oyeyemi V B, Krisiloff D B, Keith J A, Libisch F, Pavone M, Carter E A 2014 J. Chem. Phys. 140 044317
[29]	Peterson K A, Dunning Jr T H 2002 J. Chem. Phys. 117 10548
[30]	de Jong W A, Harrison R J, Dixon D A 2001 J. Chem. Phys. 114 48
[31]	Wolf A, Reiher M, Hess B A 2002 J. Chem. Phys. 117 9215
[32]	Xing W, Sun J F, Shi D H, Zhu Z L 2018 Acta Phys. Sin. 67 063301 (in Chinese) [邢伟, 孙金锋, 施德恒, 朱遵略 2018 物理学报 67 063301]
[33]	le Roy R J 2007 LEVEL 8.0:A Computer Program for Solving the Radial Schrdinger Equation for Bound and Quasibound Levels (Waterloo:University of Waterloo Chemical Physics Research Report) CP-663

Cited By

[1]	Halfen D T, Ziurys L M 2004 Astrophys. J. 607 L63
[2]	Nguyen J H V, Viteri C R, Hohenstein E G, Sherrill C D, Brown K R, Odom B 2011 New J. Phys. 13 063023
[3]	Lien C Y, Seck C M, Lin Y W, Nguyen J H V, Tabor D A, Odom B C 2014 Nat. Commun. 5 4783
[4]	Holst W 1933 Nature 132 1003
[5]	Holst W 1934 Z. Phys. 89 40
[6]	Almy G M, Watson M C 1934 Phys. Rev. 45 871
[7]	Rafi M, Baig M A, Qureshi M H 1980 IL. Nuo. Cim. 56 289
[8]	Balfour W J, Lindgren B 1984 J. Phys. B:At. Mol. Opt. Phys. 17 L861
[9]	Mller B, Ottinger C 1986 J. Chem. Phys. 85 232
[10]	Mller B, Ottinger C 1988 Z. Naturforsch. A:Phys. Sci. 43 1007
[11]	Szajna W, Zachwieja M 2011 J. Mol. Spectrosc. 269 56
[12]	Seck C M, Hohenstein E G, Lien C Y, Stollenwerk P R, Odom B C 2014 J. Mol. Spectrosc. 300 108
[13]	Rosmus P, Meyer W 1977 J. Chem. Phys. 66 13
[14]	Guest M F, Hirst D M 1981 Chem. Phys. Lett. 84 167
[15]	Klein R, Rosmus P, Werner H J 1982 J. Chem. Phys. 77 3559
[16]	Li G X, Gao T, Zhang Y G 2008 Chin. Phys. B 17 2040
[17]	Ferrante F, Prestianni A, Armata N 2017 Theor. Chem. Acc. 136 3
[18]	Wu D L, Tan B, Zeng X F, Wan H J, Xie A D, Yan B, Ding D J 2016 Chin. Phys. Lett. 33 063102
[19]	Luo H F, Wan M J, Huang D H 2018 Acta Phys. Sin. 67 043101 (in Chinese) [罗华锋, 万明杰, 黄多辉 2018 物理学报 67 043101]
[20]	Li Y C, Meng T F, Li C L, Qiu X B, He X H, Yang W, Guo M J, Lai Y Z, Wei J L, Zhao Y T 2017 Acta Phys. Sin. 66 163101 (in Chinese) [李亚超, 孟腾飞, 李传亮, 邱选兵, 和小虎, 杨雯, 郭苗军, 赖云忠, 魏计林, 赵延霆 2017 物理学报 66 163101]
[21]	Zhang Y G, Zhang H, Dou G, Xu J G 2017 Acta Phys. Sin. 66 233101 (in Chinese) [张云光, 张华, 窦戈, 徐建刚 2017 物理学报 66 233101]
[22]	Yang R, Tang B, Gao T 2016 Chin. Phys. B 25 043101
[23]	Zhang Q Q, Yang C L, Wang M S, Ma X G, Liu W W 2018 Spectrochim. Acta Part A:Mol. Biomol.Spectrosc. 193 78
[24]	Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[25]	Langhoff S R, Davidson E R 1974 Int. J. Quantum. Chem. 8 61
[26]	Woon D E, Dunning Jr T H 1994 J. Chem. Phys. 100 2975
[27]	van Mourikt T, Wilson A K, Dunning Jr T H 1999 Mol. Phys. 96 529
[28]	Oyeyemi V B, Krisiloff D B, Keith J A, Libisch F, Pavone M, Carter E A 2014 J. Chem. Phys. 140 044317
[29]	Peterson K A, Dunning Jr T H 2002 J. Chem. Phys. 117 10548
[30]	de Jong W A, Harrison R J, Dixon D A 2001 J. Chem. Phys. 114 48
[31]	Wolf A, Reiher M, Hess B A 2002 J. Chem. Phys. 117 9215
[32]	Xing W, Sun J F, Shi D H, Zhu Z L 2018 Acta Phys. Sin. 67 063301 (in Chinese) [邢伟, 孙金锋, 施德恒, 朱遵略 2018 物理学报 67 063301]
[33]	le Roy R J 2007 LEVEL 8.0:A Computer Program for Solving the Radial Schrdinger Equation for Bound and Quasibound Levels (Waterloo:University of Waterloo Chemical Physics Research Report) CP-663

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Vol. 67, Issue 19 - 2018-10-05

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