| ATOMIC AND MOLECULAR PHYSICS |
|
|
|
|
Configuration Interaction of Electronic Structure and Spectroscopy of AlH and Its Cation |
| Shu-Tao Zhao1,2*, Jun Li1, Rui Li3*, Shuang Yin3, and Hui-Jie Guo3 |
1School of Physics and Electronic Science, Fuyang Normal University, Fuyang 236037, China
2Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
3Department of Physics, College of Science, Qiqihar University, Qiqihar 161006, China
|
|
| Cite this article: |
|
Shu-Tao Zhao, Jun Li, Rui Li et al 2021 Chin. Phys. Lett. 38 043101 |
|
|
|
|
Abstract We carry out a detailed study of the low-lying states of AlH and AlH$^{+}$, using a multireference configuration interaction method. Based on the computed potential energy curves, the spectroscopic constants of bound $\varLambda$–$S$ states are fitted; these agree with the results for the measurements. The values of the permanent dipole moment of the $\varLambda$–$S$ states are calculated, and the charge transfer mechanism is discussed. Based on the calculated transition dipole moments and vibrational levels, the radiative lifetimes of bound states are determined. Finally, tunneling lifetimes, and $\nu' = 0$–2 vibrational levels of 4$^{2}\!\varSigma^{+}$ and 3$^{2}\!\varPi$ states with a potential barrier are investigated.
|
|
|
Received: 20 December 2020
Published: 06 April 2021
|
|
| PACS: |
31.50.Df
|
(Potential energy surfaces for excited electronic states)
|
| |
31.15.ag
|
(Excitation energies and lifetimes; oscillator strengths)
|
| |
31.15.aj
|
(Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)
|
|
|
| Fund: Supported by the National Natural Science Foundation of China (Grant No. 11604052), the Fundamental Research Funds in Heilongjiang Province Universities, China (Grant No.135109223), the Natural Science Research Project of the Education Department of Anhui Province, China (Grant No. KJ2020A0544), the Anhui Provincial Natural Science Foundation, China (Grant No. 1908085ME150), the Excellent Youth Talent Project of the Education Department of Anhui Province, China (Grant No. gxyqZD2019046), and the key Program of Excellent Youth Talent Project of Fuyang Normal University, China (Grant No. rcxm201801). |
|
|
|
| [1] | Tzeli D and Mavridis A 2001 J. Phys. Chem. A 105 1175 |
| [2] | Leskiw B D, Castleman A W, Ashman C and Khanna S N 2001 J. Chem. Phys. 114 1165 |
| [3] | Allendorf M D, Melius C F, Cosic B and Fontijn A 2002 J. Phys. Chem. A 106 2629 |
| [4] | Zhang Y and Stuke M 1988 J. Cryst. Growth 93 143 |
| [5] | Erlandson A C and Cool T A 1984 J. Appl. Phys. 56 1325 |
| [6] | Ram R S and Bernath P F 1996 Appl. Opt. 35 2879 |
| [7] | Sotirovski P 1972 Astron. Astrophys. Suppl. Ser. 6 85 |
| [8] | Johnson H and Sauval A 1982 Astron. Astrophys. Suppl. Ser. 49 77 |
| [9] | Bauschlicher C W and Langhoff S R 1988 J. Chem. Phys. 89 2116 |
| [10] | Basquin O H 1901 Astrophys. J. 14 1 |
| [11] | Zeeman P B and Ritter G J 1954 Can. J. Phys. 32 555 |
| [12] | Deutsch J L, Neil W S and Ramsay D A 1987 J. Mol. Spectrosc. 125 115 |
| [13] | Holst W and Hulthén E 1934 Z. Phys. 90 712 |
| [14] | Baltayan P and Nedelec O 1979 J. Chem. Phys. 70 2399 |
| [15] | White J B, Dulick M and Bernath P F 1993 J. Chem. Phys. 99 8371 |
| [16] | Urban R D and Jones H 1992 Chem. Phys. Lett. 190 609 |
| [17] | Zhu Y F, Shehadeh R and Grant E R 1992 J. Chem. Phys. 97 883 |
| [18] | Szajna W, Zachwieja M, Hakalla R et al. 2011 Acta Phys. Pol. A 120 417 |
| [19] | Halfen D T and Ziurys L M 2004 Astrophys. J. 607 L63 |
| [20] | Halfen D T, Ziurys L M 2010 Astrophys. J. 713 520 |
| [21] | Cade P and Huo W 1967 J. Chem. Phys. 47 649 |
| [22] | Meyer W and Rosmus P 1975 J. Chem. Phys. 63 2356 |
| [23] | Pelissier M and Malrieu J P 1977 J. Chem. Phys. 67 5963 |
| [24] | Sabelli N H, Kantor M, Benedek R and Gilbert T L 1978 J. Chem. Phys. 68 2767 |
| [25] | Barclay V J and Wright J S 1988 Chem. Phys. 121 381 |
| [26] | Woon D E and Dunning T H 1993 J. Chem. Phys. 99 1914 |
| [27] | Schwerdtfeger P and Ischtwan J 1994 J. Mol. Struct.: THEOCHEM 306 9 |
| [28] | Gutsev G L, Jena P and Bartlett R J 1999 J. Chem. Phys. 110 2928 |
| [29] | Tao C, Tan X, Dagdigian P J and Alexander M H 2003 J. Chem. Phys. 118 10477 |
| [30] | Hirata S, Yanai T, de Jong W A, Nakajima T and Hirao K 2004 J. Chem. Phys. 120 3297 |
| [31] | Shi D H, Liu H, Zhang X N, Sun J F, Liu Y F and Zhu Z L 2011 Int. J. Quantum Chem. 111 554 |
| [32] | Wells N and Lane I C 2011 Phys. Chem. Chem. Phys. 13 19018 |
| [33] | Szajna W and Zachwieja M 2011 J. Mol. Spectrosc. 269 56 |
| [34] | Guest M F and Hirst D M 1981 Chem. Phys. Lett. 84 167 |
| [35] | Nguyen J H V, Viteri C R, Hohenstein E G, Sherrill C D, Brown K R and Odom B 2011 New J. Phys. 13 063023 |
| [36] | Ferrante F, Prestianni A and Armata N 2017 Theor. Chem. Acc. 136 3 |
| [37] | Werner H J, Knowles P J, Knizia G, Manby F R, Schütz M 2012 Molpro: A General-purpose Quantum Chemistry Program Package in WIREs Computational Molecular Science 2 242 |
| [38] | Le R R J 2017 J. Quant. Spectrosc. Radiat. Transfer 186 167 |
| [39] | Woon D E and Dunning T H 1993 J. Chem. Phys. 98 1358 |
| [40] | Dunning T H 1989 J. Chem. Phys. 90 1007 |
| [41] | Knowles P J and Werner H J 1985 Chem. Phys. Lett. 115 259 |
| [42] | Werner H J and Knowles P J 1988 J. Chem. Phys. 89 5803 |
| [43] | Ford K W, Hill D L, Wakano M and Wheeler J A 1959 Ann. Phys. 7 239 |
| [44] | Wang K, Wang X X, Qu Y Z, Liu C H, Liu L, Wu Y and Buenker R J 2020 Chin. Phys. Lett. 37 023401 |
| [45] | Liang G Y, Peng Y G, Li R, Wu Y and Wang J G 2020 Chin. Phys. Lett. 37 123101 |
| [46] | Zhang X, Liu J P, Li J G and Zou H X 2019 Chin. Phys. Lett. 36 113101 |
| [47] | Zhang D H, Xie L Y, Jiang J and Dong C Z 2019 Chin. Phys. Lett. 36 083401 |
| [48] | Moore C E 1971 Atomic Energy Levels (Washington, DC: National Bureau of Standard) |
| [49] | Huber K P and Herzberg G 1979 Molecular Spectra and Molecular Structure: IV Constants of Diatomic Molecules (New York: Van Nostrand Reinhold) |
| [50] | Mauricio J, Matos O, Malmqvist P and Roos B O 1987 J. Chem. Phys. 86 5032 |
| [51] | Szajna W and Zachwieja M 2010 J. Mol. Spectrosc. 260 130 |
| [52] | Szajna W and Zachwieja M 2009 Eur. Phys. J. D 55 549 |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
