-
The electronic structure of the ICl+ molecular ion were investigated by using high-level multireference configuration interaction (MRCI) methods. To improve computational accuracy, Davidson corrections, spin-orbit coupling (SOC), and core-valence electron correlations effects were incorporated in the calculations. The potential energy curves (PECs) of 21 Λ-S states associated with the two lowest dissociation limits I+(1Dg)+Cl(2Pu) and I+(3Pg)+Cl(2Pu) were obtained. The dipole moments (DMs) of the 21 Λ-S states of ICl+ were systematically studied, and the variation of DMs of the identical symmetry state (22Σ+/32Σ+ and 22Π/32Π) in the avoided crossing regions are elucidated through the analysis of dominant electronic configuration. When considering the SOC effect, the Λ-S states with the same Ω components may form new avoided crossing point, making the PECs more complex. With the help of calculated SOC matrix element, the interaction between crossing states can be illuminated. Spin-orbit coupling matrix elements involving the 22Π, 32Π, 12Δ and 22Δ states were calculated. By analyzing potential energy curves of these states and the nearby electronic states, the possible predissociation channels for 22Π, 32Π, 12Δ and 22Δ states were provided. Based on the computed PECs, the spectroscopic constants of bound Λ-S and Ω states were determined. Comparing the spectroscopic constants of Λ-S and Ω states, we can find that SOC effect has obvious correction on the spectroscopic properties of low-lying states. Finally, the transition properties between excited states and the ground state were studied. Based on the computed transition dipole moments and Franck-Condon factors, radiative lifetimes for the low-lying vibrational levels of excited states were evaluated. All the data presented in this paper are openly available at https://doi.org/10.57760/sciencedb.j 00213.00140.
-
Keywords:
- ICl+ /
- MRCI+Q method /
- Spectroscopic constants /
- Spin-orbit coupling /
- Radiative lifetimes
-
[1] Sherwen T, Schmidt J A, Evans M J, Carpenter L J, Großmann K, Eastham S D, Jacob D J, Dix B, Koenig T K, Sinreich R, Ortega I, Volkamer R, Saiz-Lopez A, Prados-Roman C, Mahajan A S, Ordóñez C 2016 Atmos. Chem. Phys. 16 12239.
[2] Vogt R, Sander R, Glasow R V, Crutzen P J 1999 J. Atmos. Chem. 32 375.
[3] Calvert J G, Lindberg S E 2004 Atmos. Environ. 38 5087.
[4] Küpper F C, Feiters M C, Olofsson B, Kaiho T, Yanagida S, Zimmermann M B, Carpenter L J, Luther G W, Lu Z, Jonsson M, Kloo L 2011 Angew. Chem. Int. Ed. 50 11598.
[5] Evans S, Orchard A F 1971 Inorg. Chim. Acta. 5 81.
[6] Potts A W, Price W C 1971 Trans. Faraday Soc. 67 1242.
[7] Eland J H D 1979 J. Chem. Phys. 70 2926.
[8] Dibeler V H, Walker J A, McCulloh K E, Rosenstock H M 1971 Int. J.Mass Spectro. Ion Phys. 7 209.
[9] Venkateswarlu P 1975 Can. J. Phys. 53 812.
[10] Tuckett R P, Castellucci E, Bonneau M 1985 Chem. Phys. 92 43.
[11] Kaur D, Yencha A J, Donovan R J, Kvaran A, Hopkirk A 1993 Org. Mass Spectrom. 28 327.
[12] Yencha A J, Lopes M C A, King G C 2000 Chem. Phys. Lett. 325 559.
[13] Ridley T, Beattie D A, Cockett M C R, Lawley K P, Donovan R J 2002 Phys. Chem. Chem. Phys. 4 1398.
[14] Straub P A, McLean A D 1974 Theoret. Chim. Acta 32 227.
[15] Dyke J M, Josland G D, Snijders J G, Boerrigter P M 1984 Chem. Phys. 91 419.
[16] Balasubramanian K 1985 Chem. Phys. 95 225.
[17] Werner H, Knowles P J, Knizia G, Manby F R, Schütz M 2012 Wires Comput. Mol. Sci. 2 242.
[18] Peterson K A, Yousaf K E 2010 J. Chem. Phys. 133 174116.
[19] Peterson K A, Dunning Jr T H 2002 J. Chem. Phys. 117 10548.
[20] Knowles P J, Werner H J 1985 Chem. Phys. Lett. 115 259.
[21] Werner H J, Knowles P J 1985 J. Chem. Phys. 82 5053.
[22] Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514.
[23] Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803.
[24] Langhoff S R, Davidson E R 1974 Int. J. Quantum. Chem. 8 61.
[25] Berning A, Schweizer M, Werner H J, Knowles P J, Palmieri P 2000 Mol. Phys. 98 1823.
[26] Le Roy R J 2017 J. Quant. Spectrosc. Ra. 186 167.
[27] Wu D L, Liu B K, Zhou W T, Chen J Y, Lai Z L, Liu B, Yan B 2025 Chin. Phys. B. 34 043101.
[28] Liu M J, Tian Y L, Wang Y, Li X X, He X H, Gong T, Sun X C, Guo G Q, Qiu X B, Li C L 2025 Acta Phys. Sin. 74 023101 (in Chinese)[刘铭婕， 田亚莉， 王瑜， 李晓筱， 和小虎， 宫廷， 孙小聪， 郭古青， 邱选兵， 李传亮 2025 物理学报 74 023101]
[29] Zhu Y H, Li R 2024 Acta Phys. Sin. 73 053101 (in Chinese)[朱宇豪， 李瑞 2024 物理学报 73 053101]
[30] Li R, Lv H N, Sang J Q, Liu X H , Liang G Y 2024 Chin. Phys. B. 33 053101.
[31] Wu D L, Guo Z Y, Zhou J J, Ruan W, Zeng X F, Xie A D 2022 Acta Phys. Sin. 71 223101 (in Chinese)[伍冬兰， 郭自依， 周俊杰， 阮文， 曾学锋， 谢安东 2022 物理学报 71 223101]
[32] Chen C, Zhao G P, Qi Y Y, Wu Y, Wang J G 2022 Acta Phys. Sin. 71 143102 (in Chinese)[陈晨， 赵国鹏， 祁月盈， 吴勇， 王建国 2022 物理学报 71 143102]
[33] Huber K P, Herzberg G 1979 Molecular spectra and molecular structure (Vol. IV) (New York: Van Nostrand Reinhold) 342.
[34] Moore C E 1971 Atomic energy levels (Washington(DC): National Bureau of Standards Publications).
Metrics
- Abstract views: 60
- PDF Downloads: 0
- Cited By: 0
下载:
