-
在选择合适的活性空间和基组、考虑各种物理效应(标量相对论效应、核–价电子关联效应、完备基组极限和自旋–轨道耦合效应)的基础上, 本文利用优化的icMRCI+Q方法获得了X3Σ-/a1Δ/b1Σ+/A3Π/c1Π(OH+)←X2Π(OH)精确的电离能、OH+离子14个Λ-S态和相应的27个Ω态势能曲线. 利用全电子icMRCI/cc-pCV5Z + SOC理论获得了6个Ω态[X3Σ0+-, X3Σ1-, (1)2, (2)2, (2)1和(1)0-]之间的跃迁偶极距. 并且本文获得的电离能、光谱和振动–转动跃迁数据与现有的测量值符合得非常好. 本文研究发现: 1) (1)2(υ' = 0-6, J' = 2, +)的辐射寿命随着υ'的增加而逐渐缩短, 辐射宽度随着υ'的增加而逐渐增宽; (1)2(υ' = 0-6, J' = 2, +)- X3Σ1-(υ′′, J′′ = 1, -)自发辐射较弱. 2) (2)2第一势阱(υ' = 0-2, J' = 2, +), (2)1(υ' = 0-9, J' = 1, +)和(1)0-(υ' = 0-8, J' = 0, +)的辐射寿命都是随着υ'的增加而逐渐增长, 辐射宽度都随着υ'的增加而逐渐变窄; (2)2第一势阱(υ' = 0-2, J' = 2, +)-X3Σ1- (υ′′, J′′ = 1, -), (2)1(υ' = 0-9, J' = 1, +)- X3Σ0+- (υ′′, J′′ = 1, -)和(1)0-(υ' = 0-8, J' = 0, +)- X3Σ1-(υ′′, J′′ = 1, -)的自发辐射很强. 3) (2)2第一势阱(υ' = 0-2, +), (2)1(υ' = 0-9, +)和(1)0-(υ' = 0-8, +)的辐射寿命都是随着J'的增加而逐渐增长. 本文数据集可在科学数据银行数据库 https://www.doi.org/10.57760/sciencedb.j00213.00058中访问获取. (数据集私有访问链接https://www.scidb.cn/s/B7buIr)Based on the selection of appropriate active space and basis sets, and consideration of various physical effects (scalar relativistic effect, core-valence electron correlation, complete basis set limit and spin-orbit coupling effect), the precise ionization energies of X3Σ-/a1Δ/b1Σ+/A3Π/ c1Π(OH+)←X2Π(OH), as well as the potential energy curves of 14 Λ-S and 27 Ω states of OH+ are obtained by using the optimized icMRCI + Q method. The transition dipole moments between six Ω states[X3Σ0+-, X3Σ1-, (1)2, (2)2, (2)1, and (1)0-] are obtained by using the all electron icMRCI/cc-pCV5Z + SOC theory. The ionization energies, spectroscopic and vibrational-rotational transition data obtained in this paper are in good agreement with the existing measurements. We found that: 1) The radiation lifetimes of (1)2(υ' = 0-6, J' = 2, +) gradually decrease with increasing υ', while the radiation widths correspondingly increase; the spontaneous emissions of (1)2(υ' = 0-6, J' = 2, +)- X3Σ1-(υ′′, J′′ = 1, -) are weak. 2) The radiation lifetimes of (2)21st well(υ' = 0-2, J' = 2, +), (2)1(υ' = 0-9, J' = 1, +), and (1)0-(υ' = 0-8, J' = 0, +) all gradually increase as υ' increases, concurrently, their radiation widths narrow with increasing υ'; the spontaneous emissions of (2)21st well(υ' = 0-2, J' = 2, +)- X3Σ1-(υ′′, J′′ = 1, -), (2)1(υ' = 0-9, J' = 1, +)- (υ′′, J′′ = 1, -), and (1)0-(υ' = 0-8, J' = 0, +)- X3Σ1-(υ′′, J′′ = 1, -) are strong. 3) The radiation lifetimes of (2)21st well(υ' = 0-2, +), (2)1(υ' = 0-9, +), and (1)0-(υ' = 0-8, +) all gradually increase with the increase of J'. The datasets presented in this paper, including the potential energy curves of 14 Λ-S and 27 Ω states, 7 pairs of transition dipole moments between the 6 Ω states [X3Σ0+-, X3Σ1-, (1)2, (2)2, (2)1, (1)0-], and distributions of the radiative lifetime varying as the J' of the (2)21st well(υ' = 0 - 2, +), (2)1(υ' = 0-9, +), and (1)0-(υ' = 0-8, +) states, are openly available at https://www.doi.org/10.57760/sciencedb.j00213.00058. (Data private access link https://www.scidb.cn/s/B7buIr)
-
Keywords:
- potential energy curves /
- spin-orbit coupling /
- transition dipole moments /
- spectroscopic and transition data
-
[1] Wyrowski F, Menten K M, Güsten R, Belloche A 2010 Astron. Astrophys. 518 A26
[2] Gupta H, Rimmer P, Pearson J C, Yu S, Herbst E, Harada N, Bergin E A, Neufeld D A 2010 Astron. Astrophys. 521 L47
[3] Van der Tak F F S, Nagy Z, Ossenkopf V, Makai Z, Black J H, Faure A, Gerin M, Bergin E A 2013 Astron. Astrophys. 560 A95
[4] Barlow M J, Swinyard B M, Owen P J, Cernicharo J, Gomez H L, Ivison R J, Krause O, Lim T L, Matsuura M, Miller S, Olofsson G, Polehampton E T 2013 Science 342 1343
[5] Aleman I, Ueta T, Ladjal D, Exter K M, Kastner J H, Montez Jr R, Tielens A G G M, Chu Y -H, Izumiura H, McDonald I, Sahai R, Siódmiak N, Szczerba R, van Hoof P A M, Villaver E, Vlemmings W, Wittkowski M, Zijlstra A A 2014 Astron. Astrophys. 566 A79
[6] Zhao D, Galazutdinov G A, Linnartz H, Krełowski J 2015 Astrophys. J. Lett. 805 L12
[7] Rodebush W H, Wahl M H 1933 J. Chem. Phys. 1 696
[8] Katsumata S, Lloyd D R 1977 Chem. Phys. Lett. 45 519
[9] Van Lonkhuyzen H, De Lange C A 1984 Mol. Phys. 51 551
[10] Wiedmann R T, Tonkyn R G, White M G, Wang K, McKoy V 1992 J. Chem. Phys. 97 768
[11] Cutler J N, He Z X, Samson J A R 1995 J. Phys. B: At. Mol. Opt. Phys. 28 4577
[12] Barr J D, De Fanis A, Dyke J M, Gamblin S D, Hooper N, Morris A, Stranges S, West J B, Wright T G 1999 J. Chem. Phys. 110 345
[13] Garcia G A, Tang X F, Gil J F, Nahon L, Ward M, Batut S, Fittschen C, Taatjes C A, Osborn D L, Loison J C 2015 J. Chem. Phys. 142 164201
[14] Helm H, Cosby P C, Huestis D L 1984 Phys. Rev. A 30 851
[15] Levin J, Hechtfischer U, Knoll L, Lange M, Saathoff G, Wester R, Wolf A, Schwalm D, Zajfman D 2000 Hyperfine Interact. 127 267
[16] Hechtfischer U, Levin J, Lange M, Knoll L, Schwalm D, Wester R, Wolf A, Zajfman D 2019 J. Chem. Phys. 151 044303
[17] Curtis L J, Erman P 1977 J. Opt. Soc. Am. 67 1218
[18] Möhlmann G R, Bhutani K K, De Heer F J, Tsurubuchi S 1978 Chem. Phys. 31 273
[19] Bekooy J P, Verhoeve P, Meerts W L, Dymanus A 1985 J. Chem. Phys. 82 3868
[20] Gruebele M H W, Müller R P, Saykally R J 1986 J. Chem. Phys. 84 2489
[21] Varberg T D, Evenson K M, Brown J M 1994 J. Chem. Phys. 100 2487
[22] Crofton M W, Altman R S, Jagod M F, Oka T 1985 J. Phys. Chem. 89 3614
[23] Rehfuss B D, Jagod M F, Xu L W, Oka T 1992 J. Mol. Spectrosc. 151 59
[24] Markus C R, Hodges J N, Perry A J, Kocheril G S, Müller H S P, McCall B J 2016 Astrophys. J. 817 138
[25] Müller H S P, Schlöder F, Stutzki J, Winnewisser G 2005 J. Mol. Struct. 742 215
[26] Rodgers D J, Sarre P J 1988 Chem. Phys. Lett. 143 235
[27] Rodgers D J, Batey A D, Sarre P J 2007 Mol. Phys. 105 849
[28] Merer A J, Malm D N, Martin R W, Horani M, Rostas J 1975 Can. J. Phys. 53 251
[29] Hodges J N, Bernath P F 2017 Astrophys. J. 840 81
[30] Hodges J N, Bittner D M, Bernath P F 2018 Astrophys. J. 855 21
[31] Meyer W 1974 Theoret. Chim. Acta 35 277
[32] Hirst D M, Guest M F 1983 Mol. Phys. 49 1461
[33] Saxon R P, Liu B 1986 J. Chem. Phys. 85 2099
[34] de Vivie R, Marian C M, Peyerimhoff S D 1987 Chem. Phys. 112 349
[35] Merchán M, Malmqvist P Å, Roos B O 1991 Theoret. Chim. Acta 79 81
[36] Yarkony D R 1993 J. Phys. Chem. 97 111
[37] Li X, Paldus J 2000 J. Mol. Struct. (Theochem) 527 165
[38] Spirko J A, Mallis J T, Hickman A P 2000 J. Phys. B: At. Mol. Opt. Phys. 33 2395
[39] Gómez-Carrasco S, Godard B, Lique F, Bulut N, Kłos J, Roncero O, Aguado A, Aoiz F J, Castillo J F, Goicoechea J R, Etxaluze M, Cernicharo J 2014 Astrophys. J. 794 33
[40] Xavier F G D, Martínez-González M, Varandas A J C 2018 Chem. Phys. Lett. 691 421
[41] Sansonetti J E, Martin W C 2005 J. Phys. Chem. Ref. Data 34 1559
[42] MOLPRO, version 2010.1, a package of ab initio programs, Werner H J, Knowles P J, Lindh R, Manby F R, Schütz M http://www.molpro.net [2024-9-7]
[43] 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]
[44] Xing W, Li S Z, Sun J F, Li W T, Zhu Z L, Liu F 2022 Acta Phys. Sin. 71 103101 (in Chinese) [邢伟, 李胜周, 孙金锋, 李文涛, 朱遵略, 刘锋 2022 物理学报 71 103101]
[45] Xing W, Li S Z, Sun J F, Cao X, Zhu Z L, Li W T, Li Y Y, Bai C X 2023 Acta Phys. Sin. 72 163101 (in Chinese) [邢伟, 李胜周, 孙金锋, 曹旭, 朱遵略, 李文涛, 李悦毅, 白春旭 2023 物理学报 72 163101]
[46] Dunning Jr T H 1989 J. Chem. Phys. 90 1007
[47] Wilson A K, van Mourik T, Dunning Jr T H 1996 J. Mol. Struct. (Theochem) 388 339
[48] Woon D E, Dunning Jr T H 1995 J. Chem. Phys. 103 4572
[49] Wolf A, Reiher M, Hess B A 2002 J. Chem. Phys. 117 9215
[50] Oyeyemi V B, Krisiloff D B, Keith J A, Libisch F, Pavone M, Carter E A 2014 J. Chem. Phys. 140 044317
[51] Berning A, Schweizer M, Werner H J, Knowles P J, Palmieri P 2000 Mol. Phys. 98 1823
[52] Le Roy R J 2017 J. Quant. Spectrosc. Ra. 186 167
计量
- 文章访问数: 15
- PDF下载量: 1
- 被引次数: 0
下载:
