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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[$ {{{\mathrm{X}}}}{}^3\Sigma _{{0^ + }}^{{ - }} $, $ {{\text{X}}^{3}}{{\Sigma }}_{1}^{{ - }} $, (1)2, (2)2, (2)1和(1)0–]之间的跃迁偶极距. 并且本文获得的电离能、光谱和振动–转动跃迁数据与现有的测量值符合得非常好. 研究发现: 1) (1)2(υ' = 0—6, J' = 2, +)的辐射寿命随着υ'的增大而逐渐缩短, 辐射宽度随着υ'的增大而逐渐增宽; (1)2(υ' = 0—6, J' = 2, +)–$ {\text{X}}{}^3{{\Sigma }}_1^{{ - }} $(υ'', J'' = 1, –)自发辐射较弱. 2)(2)2第一势阱(υ' = 0—2, J' = 2, +), (2)1(υ' = 0—9, J' = 1, +)和(1)0–(υ' = 0—8, J' = 0, +)的辐射寿命都是随着υ'的增大而逐渐增长, 辐射宽度都随着υ'的增大而逐渐变窄; (2)2第一势阱(υ' = 0—2, J' = 2, +)–$ {\text{X}}{}^3{{\Sigma }}_1^{{ - }} $(υ'', J'' = 1, –), (2)1(υ' = 0—9, J' = 1, +)– $ {\text{X}}{}^{3}{{\Sigma }}_{{{0}^ + }}^{{ - }} $(υ'', J'' = 1, –)和(1)0–(υ' = 0—8, J' = 0, +)–$ {\text{X}}{}^3{{\Sigma }}_1^{{ - }} $(υ'', J'' = 1, –)的自发辐射很强. 3) (2)2第一势阱(υ' = 0—2, +), (2)1(υ' = 0—9, +)和(1)0–(υ' = 0—8, +)的辐射寿命都是随着J'的增大而逐渐增长. 本文数据集可在科学数据银行数据库
https://www. doi.org/10.57760/sciencedb.j00213.00058 中访问获取(数据集私有访问链接https://www.scidb.cn/s/B7buIr ).Based on the selection of appropriate active space and basis sets, and consideration of various physical effects such as scalar relativistic effect, core-valence electron correlation, complete basis set limit and spin-orbit coupling effect, the precise ionization energy of X3Σ–/a1Δ/b1Σ+/A3Π/c1Π(OH+)←X2Π(OH), and the potential energy curves of 14 Λ-S and 27 Ω states of OH+ are obtained by using the optimized icMRCI + Q method. The transition dipole moments between six Ω states[$ {\mathrm{X}}{}^3\Sigma _{{0^ + }}^{{ - }} $, $ {{\text{X}}^{3}}{{\Sigma }}_{1}^{{ - }} $, (1)2, (2)2, (2)1, and (1)0–] are obtained by using the all electron icMRCI/cc-pCV5Z + SOC theory. The ionization energy, spectroscopic and vibrational-rotational transition data obtained in this work are in good agreement with the existing measurements. The findings in this work are as follows. 1) The radiation lifetimes of (1)2(υ' = 0–6, J' = 2, +) gradually decrease with υ' increasing, while the radiation widths correspondingly increase; the spontaneous emissions of (1)2(υ' = 0–6, J' = 2, +)–$ {\text{X}}{}^3{{\Sigma }}_1^{{ - }} $(υ'', J'' = 1, –) are weak. 2) The radiation lifetimes of (2)21st well(υ' = 0–2, J' = 2, +), (2)1(υ' = 0–9, J' = 1, +), and (1)0–(υ' = 0–8, J' = 0, +) all gradually increase as υ' increases, while their radiation widths narrow with υ' increasing; the spontaneous emissions of (2)21st well(υ' = 0–2, J' = 2, +)–$ {\text{X}}{}^3{{\Sigma }}_1^{{ - }} $(υ'', J'' = 1, –), (2)1(υ' = 0–9, J' = 1, +)–$ {\text{X}}{}^{3}{{\Sigma }}_{{{0}^ + }}^{{ - }} $(υ'', J'' = 1, –), and (1)0–(υ' = 0–8, J' = 0, +)–$ {\text{X}}{}^3{{\Sigma }}_1^{{ - }} $(υ'', J'' = 1, –) are strong. 3) The radiation lifetimes of (2)21st well(υ' = 0–2, +), (2)1(υ' = 0–9, +), and (1)0–(υ' = 0–8, +) all gradually increase with J' increasing. The datasets presented in this work, including the potential energy curves of 14 Λ-S and 27 Ω states, 7 pairs of transition dipole moments between the 6 Ω states [$ {{\mathrm{X}}}^3\Sigma _{{0^ + }}^{{ - }} $, $ {\text{X}}{}^3{{\Sigma }}_1^{{ - }} $, (1)2, (2)2, (2)1, (1)0–], and distributions of the radiative lifetime varying with the J' of the (2)21st well(υ' = 0–2, +), (2)1(υ' = 0–9, +), and (1)0–(υ' = 0–8, +) states may be available athttps://www.doi.org/10.57760/sciencedb.j00213.00058 . (Data private access linkhttps://www.scidb.cn/s/B7buIr ).-
Keywords:
- potential energy curves /
- spin-orbit coupling /
- transition dipole moments /
- spectroscopic and transition data
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图 1 (a) OH+离子14个Λ-S态的势能曲线以及(b)第四离解极限O+(2Du) + H(2Sg)对应的6个态的放大图
Fig. 1. Potential energy curves of OH+ cation for (a) 14 Λ-S states and (b) enlarged graphs of 6 states corresponding to the fourth dissociation limit O+(2Du) + H(2Sg).
图 3 OH+ 7对跃迁的跃迁偶极矩曲线
Fig. 3. Curves of the transition dipole moments versus internuclear separation of seven-pair states of the OH+.
图 4 (2)2第一势阱(υ' = 0—2, +)态的辐射寿命随转动量子数J'的分布
Fig. 4. Distributions of the radiative lifetime varying as the J' of the (2)2 1st well (υ' = 0–2, +) state.
图 6 (1)0–(υ' = 0–8, +)态的辐射寿命随转动量子数J'的分布
Fig. 6. Distributions of the radiative lifetime varying as the J' of the (1)0–(υ' = 0–8, +) state.
图 5 (2)1(υ' = 0–9, +)态的辐射寿命随转动量子数J'的分布
Fig. 5. Distributions of the radiative lifetime varying as the J' of the (2)1(υ' = 0–9, +) state.
表 1 OH+离子前5个离解极限产生的14个Λ-S态的离解关系
Table 1. Dissociation relationships of the 14 Λ-S states generated from the first five dissociation asymptotes of the OH+ cation.
离解极限 Λ-S态 能量/cm–1 本文 实验[41] 理论[33] 理论[38] 本文与实验[41]的偏差 O(3Pg) + H+(1Sg) X3Σ–, A3Π 0 0* 0 0 0 O+(4Su) + H(2Sg) 23Σ–, 15Σ– 159 158 –3042 –3441 1(0.63%) O(1Dg) + H+(1Sg) a1Δ, b1Σ+, c1Π 15709 15739 — — 30(0.19%) O+(2Du) + H(2Sg) 11Σ–, 33Σ–, 21Π, 23Π, 21Δ, 13Δ 26859 26979* 25123 24262 120(0.45%) O(1Sg) + H+(1Sg) 21Σ+ 33522 33664 — — 142(0.42%) 注: *表示J能级的算术平均值. 
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表 2 icMRCI+Q/56+SR+CV理论水平上OH自由基X2Π态的垂直电离能(VIEs)和绝热电离能(AIEs)
Table 2. Vertical ionization energies (VIEs) and adiabatic ionization energies (AIEs) for X2Π state of OH radical at the theoretical level of icMRCI+Q/56+SR+CV.
电离 VIEs/eV AIEs/eV 本文 本文 实验[8] 实验[9] 实验[10] 实验[11] 实验[12] 实验[13] 理论[31] OH+(X3Σ–)←OH(X2Π) 12.895 13.010 13.010 13.010 13.017 — — 13.016 13.020 OH+(a1Δ)←OH(X2Π) 15.017 15.137 15.200 15.170 — 15.178 — — — OH+(b1Σ+)←OH(X2Π) 16.481 16.595 — 16.610 — 16.599 — — — OH+(A3Π)←OH(X2Π) 16.699 16.480 — 16.480 — 16.474 — — — OH+(c1Π)←OH(X2Π) 18.858 18.311 — — — — 18.300a) — — 注: a)表示利用实验值[9,11]和理论[32]导出的值.
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表 3 icMRCI + Q/56 + SR + CV理论水平上OH+离子12个Λ-S态的光谱常数
Table 3. Spectroscopic constants of the 12 Λ-S states of OH+ at level of icMRCI + Q/56 + SR + CV.
Λ-S态 来源 Te/cm–1 Re/nm ωe/cm–1 ωexe/cm–1 Be/cm–1 102αe/cm–1 De/eV Re处主要的价电子组态a X3Σ– 本文 0 0.10275 3119.57 82.7602 16.8372 74.9926 5.183 2σ23σ21π24σ05σ0(93.33%) 实验[23] 0 0.10289 3119.3 83.1372 16.7946 74.883 5.1978±0.0056bc — 实验[24] 0 — 3119.29 83.1273 16.7945 74.8377 5.2009±0.0004bd — 实验[25] 0 — 3119.32 83.1606 16.7945 74.838 — — 实验[29] 0 0.10292 3119.3 83.139 16.7948 74.903 5.1817±0.0001be — 理论[31] 0 0.10283 3124 84.7 16.77 73.7 5.24 — 理论[32] 0 0.10328 3104 77.8 16.57 69 5.31 — 理论[33] 0 0.1031 3088.1 72.8 16.58 77 5.358 — 理论[34] 0 0.10218 3128 — 16.41 — — — 理论[35] 0 0.1031 3090 80.8 16.75 75 5.24 — 理论[36] 0 0.10324 3124 72.1 — — — — 理论[38] 0 0.1034 3076.3 75.6 — — 5.406 — 理论[39] 0 0.10284 — — — — 5.1949 — 理论[40] 0 0.10286 3121.98 78.6019 16.8066 74.72 5.19 — a1Δ 本文 17275.95 0.10258 3099.03 69.1178 16.617 61.5397 4.984 2σ23σ21π24σ05σ0(93.54%) 实验[9] 28417.44f 0.1035 2960.00g — — — 4.96 — 实验[21] — — — — 16.4921h — — — 理论[32] 19042.74 0.10364 3122 76.6 16.61 67 5.05 — 理论[36] 18002.8 0.10305 3164.1 68.9 — — — — 理论[37] — 0.10242 3182 — 16.94 — 5.05 — A3Π 本文 28473.1 0.11345 2138.5 78.2863 13.7634 81.0012 1.653 2σ23σ11π34σ05σ0(93.12%) 实验[28] 28438.55 0.11354 2133.65 79.55 13.7916 88.89 — — 实验[29] — 0.11354 — — 13.7991 85.71 — — 实验[30] — — 2135.08 79.55 13.8127 89.174 1.6621i — 理论[32] 29350.5 0.1147 2187 87.6 13.66 80 1.66 — 理论[33] 28689 0.1134 2219.8 83.2 13.8 88 1.786 — 理论[34] 29520 0.11314 2100 — 13.46 — — — 理论[35] 28914 0.1137 2178 86.4 13.76 85 1.7 — 理论[36] 28772.9 0.11399 2157.5 78.4 — — — — 理论[39] 28522.65 0.10356 — — — — 1.6938 — b1Σ+ 本文 28908.98 0.10285 3120.57 90.0316 16.8047 75.2825 3.5524 2σ23σ21π24σ05σ0(89.10%) 实验[9] — 0.1032 — — 16.2986j — 3.52 — 实验[27] 29063.23k — — — 16.3070h — — — 实验[28] 29058.76k 0.10440l — — 16.3200h — — — 实验[29] 29060.88k — — — 16.3057h — — — 理论[32] 30415.16 0.10398 3132 89 16.53 68 3.63 — 理论[34] 30034 0.10216 2979 — 16.34 — — — 理论[36] 29571 0.10331 3127.4 70.9 — — — — 15Σ– 本文 41583.64 0.2943 231.573 41.7526 2.05857 38.2184 0.047 2σ23σ11π24σ15σ0(95.72%) c1Π 本文 43398.91 0.12205 1807.3 52.1931 11.9113 63.5297 1.7697 2σ23σ11π34σ05σ0(89.98%) 理论[32] 45021.85 0.12382 1825 49.3 11.76 60 1.84 — 理论[36] 44151.1 0.12258 1797.3 52.4 — — — — 11Σ– 本文 68266.49 0.30473 205.002 24.5737 1.72803 12.7854 0.0415 2σ23σ11π24σ15σ0(96.16%) 13Δ 本文 68367.67 0.29629 229.065 41.8813 2.03045 37.9223 0.0456 2σ23σ11π24σ15σ0(96.10%) 33Σ– 本文 68372.93 0.3365 166.609 41.479 1.60991 42.7186 0.0215 2σ23σ11π24σ15σ0(88.50%) 21Π 本文 68473.67 0.37389 142.463 36.1618 1.2721 30.9438 0.0221 2σ23σ21π14σ15σ0(49.82%),
2σ23σ01π34σ15σ0(46.00%)23Π 本文 68500.45 0.32916 187.681 39.4373 1.65197 35.0742 0.0346 2σ23σ21π14σ15σ0(49.63%),
2σ23σ01π34σ15σ0(46.34%)21Σ+ 本文 69946.13 0.20031 774.652 16.7243 4.39776 17.0302 0.7099 2σ23σ11π24σ15σ0(79.24%),
2σ23σ21π24σ05σ0(13.54%)注: a 表示小括号里是组态函数系数的平方值; b 表示De = D0 + 1/2ωe – 1/4ωexe; c 表示D0用实验值[14]; d 表示D0用实验值[15];
e 表示D0用实验值[16]; f 表示实验[29]的T4值; g 表示ΔG1/2 = ωe – 2ωexe值; h 表示B0值; i 表示实验[16]的De值;
j 表示实验[26]的B0值; k 表示T0值; l 表示r0值.
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表 4 OH+离子27个Ω态的离解关系
Table 4. Dissociation relationships of the 27 Ω states of the OH+ cation.
原子态 Ω态 能量/cm–1 本文 实验[41] 偏差 O(3P2) + H+(1S0) 2, 1, 0+ 0 0 0 O(3P1) + H+(1S0) 1, 0+ 156 158 2(1.27%) O(3P0) + H+(1S0) 0– 233 227 6(2.64%) O+(4S3/2) + H(2S1/2) 2, 1(2), 0+, 0– 159 158 1(0.63%) O(1D2) + H+(1S0) 2, 1, 0+ 15789 15868 79(0.50%) O+(2D5/2) + H(2S1/2) 3, 2(2), 1(2), 0+, 0– 26850 26969 119(0.44%) O+(2D3/2) + H(2S1/2) 2, 1(2), 0+, 0– 26865 26989 124(0.46%) O(1S0) + H+(1S0) 0+ 33602 33793 191(0.57%)
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表 5 利用icMRCI+Q/56+SR+CV+SOC理论获得的27个Ω态的光谱常数
Table 5. Spectroscopic constants obtained by the icMRCI+Q/56+SR+CV+SOC calculations for the 27 Ω states.
Ω态 Te/cm–1 Re/nm ωe/cm–1 ωexe/cm–1 Be/cm–1 102αe/cm–1 De/eV 在Re附近主要的Λ-S态/% $ {{\mathrm{X}}}^3\Sigma _{{0^{{ + }}}}^{{ - }} $ 0 0.10275 3119.56 82.7599 16.8371 74.9924 5.1839 X3Σ– (100.00) $ {{\mathrm{X}}}^3\Sigma _{1}^{{ - }} $ 1.10 0.10275 3119.56 82.7605 16.8371 74.9928 5.1839 X3Σ– (100.00) (1)2 17276.38 0.10258 3143.20 75.2690 16.8297 65.3477 3.0345 a1Δ(100.00) (2)2第一势阱 28390.58 0.11344 2116.85 87.1647 13.6626 83.5584 1.9206 A3Π (100.00) (2)2第二势阱 41585.61 0.29125 307.074 118.127 2.17713 57.2189 0.0476 15Σ– (99.54), A3Π(0.46) (2)1 28474.20 0.11345 2138.51 78.3049 13.7632 80.9914 1.6649 A3Π (100.00) (2)0+ 28555.41 0.11344 1805.75 30.4828 14.0502 19.4672 1.6535 A3Π(99.80), b1Σ+ (0.20) (1)0– 28558.92 0.11345 2143.13 80.1777 13.7510 80.1793 1.6642 A3Π (100.00) (3)0+ 29091.36 0.10590 4018.05 516.736 15.9062 92.3184 2.9603 b1Σ+ (60.16), A3Π (39.84) (2)0– 41616.12 0.27885 508.208 269.788 3.27403 261.169 0.0432 15Σ– (99.92), A3Π(0.08) (3)1第一势阱 43400.67 0.12205 1819.77 63.4260 11.9318 65.8296 0.4771 c1Π (100.00) (3)1第二势阱 41596.15 0.28279 442.071 249.963 2.51688 115.517 0.0456 15Σ– (99.86), A3Π(0.14) (3)2 44255.74 0.20168 2659.30 144.453 4.35488 9.35580 1.6417 15Σ– (99.96), a1Δ(0.04) (4)1 49829.74 0.18030 2272.64 — 5.48251 — 0.3371 c1Π (100.00) (5)1 54259.84 0.22212 1941.70 151.368 3.60130 0.654805 0.4229 23Σ–(100.00) (4)0+ 55193.04 0.21833 1647.33 79.8804 3.66204 13.6759 0.2949 23Σ–(99.98), b1Σ+ (0.02) $ 1{}^1\Sigma _{{0^{{ - }}}}^{{ - }} $ 68267.80 0.30475 204.965 24.6976 1.73120 11.9130 0.0413 11Σ–(99.96), 23Π (0.04) (4)2 68368.10 0.29640 230.081 — 2.07414 — 0.0208 13Δ(99.48), 23Π (0.52) (6)1 68368.54 0.29656 127.077 18.7167 1.82500 52.1092 0.0206 13Δ(99.92), 23Π (0.06), 21Π (0.02) 13Δ3 68368.76 0.29637 228.281 41.3801 2.03594 39.5081 0.0459 13Δ(99.60), 23Π (0.31), 21Π (0.09) (7)1 68401.46 0.31996 250.949 122.777 1.54500 22.1293 0.0319 33Σ–(99.84), 23Π (0.14), 13Δ(0.02) $ 2{}^3{\Pi } _{{0^{{ - }}}}$ 68495.84 0.32899 187.387 39.4356 1.65368 35.1602 0.0345 23Π (99.92), 11Σ–(0.08) (8)1 68496.06 0.35896 153.965 14.4797 1.61808 38.6184 0.0301 21Π (83.68), 13Δ(16.04), 33Σ– (0.16), 23Π (0.12) (5)0+ 68497.37 0.32883 186.692 38.8488 1.65406 35.2124 0.0345 23Π (99.78), 33Σ– (0.22) (5)2 68506.37 0.33050 174.741 46.7308 1.56130 27.0797 0.0286 23Π (98.56), 13Δ(1.41), 21Δ(0.03) (9)1 68521.74 0.34815 254.961 99.3048 1.48466 43.6473 0.0326 23Π (74.31) , 21Π (25.33), 13Δ(0.20), 33Σ–(0.16) (6)2 68577.04 0.38175 239.914 107.796 1.28460 45.2791 0.0255 21Δ(64.52), 23Π (21.84), 13Δ(13.64) (6)0+第一势阱 69938.22 0.19913 819.249 — 4.57228 — 0.0532 21Σ+ (100.00) (6)0+第二势阱 68372.93 0.33578 170.459 — 1.64605 — 0.0200 33Σ– (99.80), 23Π (0.20) (7)0+ 71244.98 0.23618 1301.75 84.4584 3.19755 17.2462 0.5493 21Σ+ (100.00)
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表 6 (1)2(υ' = 0—6, J' = 2, +) –$ {\text{X}}{}^3{{\Sigma }}_1^{{ - }} $(υ'', J'' = 1, –)系统一些相对大的振转跃迁数据
Table 6. Some of the relatively large rovibrational transition data of the (1)2(υ' = 0—6, J' = 2, +) –$ {\text{X}}{}^3{{\Sigma }}_1^{{ - }} $(υ'', J'' = 1, –) system.
(υ', υ'') $\tilde {v} $/cm–1 Aυ'J'→υ''J''/s–1 Rυ'J'→υ''J'' gfυ'J'←υ''J'' λυ'J'←υ''J''/nm (υ', υ'') $\tilde {v} $/cm–1 Aυ'J'→υ''J''/s–1 Rυ'J'→υ''J'' gfυ'J'←υ''J'' λυ'J'←υ''J''/nm (0, 0) 17290.86 4.697 0.9999 1.178×10–7 578.75 (1, 1) 17325.10 4.805 0.9994 1.200×10–7 577.61 (2, 2) 17364.56 5.000 0.9977 1.243×10–7 576.30 (3, 3) 17409.07 5.370 0.9925 1.328×10–7 574.82 (4, 4) 17458.00 6.227 0.9692 1.532×10–7 573.21 (5, 5) 17507.16 8.971 0.8697 2.194×10–7 571.60 (6, 5) 19754.69 2.405 0.0926 4.619×10–8 506.57 (6, 6) 17525.09 18.652 0.7184 4.552×10–7 571.02 (6, 7) 15420.20 3.590 0.1383 1.132×10–7 648.96
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表 11 (1)0–(υ' = 0—8, J' = 0, +)–$ {\text{X}}{}^3{{\Sigma }}_1^{{ - }} $(υ'', J'' = 1, –)系统一些相对大的振转跃迁数据
Table 11. Some of the relatively large rovibrational transition data of the (1)0–(υ' = 0—8, J' = 0, +)–$ {\text{X}}{}^3{{\Sigma }}_1^{{ - }} $(υ'', J'' = 1, –) system.
(υ', υ'') $\tilde {v} $/cm–1 Aυ'J'→υ''J''/s–1 Rυ'J'→υ''J'' gfυ'J'←υ''J'' λυ'J'←υ''J''/nm (υ', υ'') $\tilde {v} $/cm–1 Aυ'J'→υ''J''/s–1 Rυ'J'→υ''J'' gfυ'J'←υ''J'' λυ'J'←υ''J''/nm (0, 0) 28055.26 3.529×105 0.8487 6.722×10–4 356.69 (0, 1) 25099.04 5.942×104 0.1429 1.414×10–4 398.71 (1, 0) 30035.40 2.672×105 0.6811 4.440×10–4 333.18 (1, 1) 27079.17 6.332×104 0.1614 1.294×10–4 369.55 (1, 2) 24280.23 5.498×104 0.1401 1.398×10–4 412.15 (2, 0) 31855.40 1.351×105 0.3658 1.995×10–4 314.14 (2, 1) 28899.17 1.964×105 0.5320 3.526×10–4 346.28 (2, 3) 23452.11 2.954×104 0.0800 8.052×10–5 426.70 (3, 0) 33520.87 5.900×104 0.1716 7.871×10–5 298.53 (3, 1) 30564.65 1.891×105 0.5499 3.034×10–4 327.41 (3, 2) 27765.71 7.060×104 0.2053 1.373×10–4 360.41 (3, 3) 25117.59 1.016×104 0.0296 2.415×10–5 398.41 (4, 0) 35033.48 2.459×104 0.0779 3.004×10–5 285.64 (4, 1) 32077.25 1.268×105 0.4014 1.847×10–4 311.97 (4, 2) 29278.31 1.351×105 0.4277 2.362×10–4 341.79 (4, 4) 24127.03 1.819×104 0.0576 4.684×10–5 414.77 (5, 0) 36389.76 1.031×104 0.0361 1.167×10–5 275.00 (5, 1) 33433.53 7.329×104 0.2567 9.829×10–5 299.31 (5, 2) 30634.59 1.363×105 0.4774 2.178×10–4 326.66 (5, 3) 27986.47 5.080×104 0.1779 9.723×10–5 357.57 (5, 5) 23119.53 1.149×104 0.0402 3.222×10–5 432.84 (6, 1) 34625.09 3.990×104 0.1586 4.989×10–5 289.01 (6, 2) 31826.15 1.057×105 0.4199 1.564×10–4 314.43 (6, 3) 29178.03 8.285×104 0.3293 1.459×10–4 342.97 (7, 1) 35638.53 2.122×104 0.1002 2.505×10–5 280.79 (7, 2) 32839.59 7.141×104 0.3370 9.927×10–5 304.73 (7, 3) 30191.47 8.521×104 0.4021 1.401×10–4 331.45 (7, 4) 27688.31 2.233×104 0.1054 4.367×10–5 361.42 (8, 1) 36451.92 1.110×104 0.0674 1.253×10–5 274.53 (8, 2) 33652.98 4.397×104 0.2671 5.821×10–5 297.36 (8, 3) 31004.86 6.811×104 0.4137 1.062×10–4 322.76 (8, 4) 28501.70 3.247×104 0.1972 5.992×10–5 351.11
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表 12 (1)2(υ' = 0—6, J' = 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, +)态的辐射寿命(τυ'J')和辐射宽度(Γr)
Table 12. Spontaneous radiative lifetimes (τυ'J') and radiation widths (Γr) for the (1)2(υ' = 0—6, J' = 2, +), (2)21 st well(υ' = 0—2, J' = 2, +), (2)1(υ' = 0—9, J' = 1, +), and (1)0–(υ' = 0—8, J' = 0, +) states.
υ' (1)2(J' = 2, +) (2)2第一势阱(J' = 2, +) (2)1(J' = 1, +) (1)0–(J' = 0, +) τυ'J'/s Γr/cm–1 τυ'J'/μs Γr/cm–1 τυ'J'/μs Γr/cm–1 τυ'J'/μs Γr/cm–1 0 2.129×10–1 2.494×10–11 4.071 1.304×10–6 2.425 2.189×10–6 2.405 2.207×10–6 1 2.080×10–1 2.553×10–11 4.317 1.230×10–6 2.575 2.062×10–6 2.549 2.083×10–6 2 1.995×10–1 2.661×10–11 4.566 1.163×10–6 2.742 1.936×10–6 2.709 1.960×10–6 3 1.848×10–1 2.872×10–11 2.941 1.805×10–6 2.908 1.826×10–6 4 1.556×10–1 3.411×10–11 3.193 1.663×10–6 3.166 1.677×10–6 5 9.695×10–2 5.476×10–11 3.527 1.505×10–6 3.502 1.516×10–6 6 3.852×10–2 1.378×10–10 4.003 1.326×10–6 3.975 1.336×10–6 7 4.756 1.116×10–6 4.719 1.125×10–6 8 6.133 8.656×10–7 6.074 8.740×10–7 9 9.732 5.455×10–7
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表 7 (2)2第一势阱(υ' = 0—2, J' = 2, +)–$ {\text{X}}{}^3{{\Sigma }}_1^{{ - }} $(υ'', J'' = 1, –)系统一些相对大的振转跃迁数据
Table 7. Some of the relatively large rovibrational transition data of the (2)21st well(υ' = 0—2, J' = 2, +)–$ {\text{X}}{}^3{{\Sigma }}_1^{{ - }} $(υ'', J'' = 1, –) system.
(υ', υ'') $\tilde {v} $/cm–1 Aυ'J'→υ''J''/s–1 Rυ'J'→υ''J'' gfυ'J'←υ''J'' λυ'J'←υ''J''/nm (υ', υ'') $\tilde {v} $/cm–1 Aυ'J'→υ''J''/s–1 Rυ'J'→υ''J'' gfυ'J'←υ''J'' λυ'J'←υ''J''/nm (0, 0) 27894.61 2.088×105 0.8501 2.011×10–3 358.75 (0, 1) 24939.11 3.481×104 0.1417 4.195×10–4 401.26 (1, 0) 29872.69 1.578×105 0.6811 1.325×10–3 334.99 (1, 1) 26917.19 3.754×104 0.1620 3.883×10–4 371.77 (1, 2) 24118.96 3.239×104 0.1398 4.174×10–4 414.91 (2, 0) 31697.63 7.997×104 0.3651 5.966×10–4 315.71 (2, 1) 28742.14 1.167×105 0.5328 1.059×10–3 348.17 (2, 3) 23296.47 1.755×104 0.0801 2.424×10–4 429.55
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表 8 (2)2第一势阱(υ' = 0—2, J' = 2, +)–(1)2(υ'' = 0—6, J'' = 2, –)系统一些相对大的振转跃迁数据
Table 8. Some of the relatively large rovibrational transition data of the (2)21st well(υ'' = 0—2, J'' = 2, +)–(1)2(υ' = 0—6, J' = 2, –) system.
(υ', υ'') $\tilde {v} $/cm–1 Aυ'J'→υ''J''/s–1 Rυ'J'→υ''J'' gfυ'J'←υ''J'' λυ'J'←υ''J''/nm (υ', υ'') $\tilde {v} $/cm–1 Aυ'J'→υ''J''/s–1 Rυ'J'→υ''J'' gfυ'J'←υ''J'' λυ'J'←υ''J''/nm (0, 0) 10603.75 8.289×10–1 0.4227 5.526×10–8 943.73 (0, 1) 7614.01 9.020×10–1 0.4600 1.166×10–7 1314.30 (0, 2) 4776.32 2.229×10–1 0.1137 7.323×10–8 2095.15 (1, 1) 9592.09 7.948×10–1 0.2470 6.475×10–8 1043.27 (1, 2) 6754.40 1.695 0.5268 2.785×10–7 1481.57 (1, 3) 4062.45 6.954×10–1 0.2161 3.159×10–7 2463.32 (2, 1) 11417.04 2.469×10–1 0.0522 1.420×10–8 876.51 (2, 2) 8579.35 3.663×10–1 0.0774 3.730×10–8 1166.42 (2, 3) 5887.40 2.393 0.5057 5.176×10–7 1699.75 (2, 4) 3335.98 1.634 0.3453 1.101×10–6 2999.75
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表 9 (2)1(υ' = 0—9, J' = 1, +)–$ {\text{X}}{}^{3}{{\Sigma }}_{{{0}^ + }}^{{ - }} $(υ'', J'' = 1, –)系统一些相对大的振转跃迁数据
Table 9. Some of the relatively large rovibrational transition data of the (2)1(υ' = 0—9, J' = 1, +)–$ {\text{X}}{}^{3}{{\Sigma }}_{{{0}^ + }}^{{ - }} $(υ'', J'' = 1, –) system.
(υ', υ'') $\tilde {v} $/cm–1 Aυ'J'→υ''J''/s–1 Rυ'J'→υ''J'' gfυ'J'←υ''J'' λυ'J'←υ''J''/nm (υ', υ'') $\tilde {v} $/cm–1 Aυ'J'→υ''J''/s–1 Rυ'J'→υ''J'' gfυ'J'←υ''J'' λυ'J'←υ''J''/nm (0, 0) 27965.39 3.506×105 0.8501 2.016×10–3 357.84 (0, 1) 25009.90 5.843×104 0.1417 4.202×10–4 400.13 (1, 0) 29943.66 2.641×105 0.6799 1.325×10–3 334.20 (1, 1) 26988.16 6.325×104 0.1629 3.905×10–4 370.80 (1, 2) 24189.93 5.441×104 0.1401 4.182×10–4 413.69 (2, 0) 31764.79 1.328×105 0.3643 5.921×10–4 315.04 (2, 1) 28809.30 1.944×105 0.5331 1.053×10–3 347.36 (2, 3) 23363.62 2.932×104 0.0804 2.416×10–4 428.32 (3, 0) 33431.51 5.815×104 0.1711 2.340×10–4 299.33 (3, 1) 30476.01 1.870×105 0.5501 9.054×10–4 328.36 (3, 2) 27677.78 6.990×104 0.2056 4.104×10–4 361.56 (3, 3) 25030.34 1.005×104 0.0296 7.214×10–5 399.80 (4, 0) 34944.02 2.441×104 0.0780 8.991×10–5 286.38 (4, 1) 31988.52 1.257×105 0.4015 5.524×10–4 312.83 (4, 2) 29190.29 1.339×105 0.4276 7.066×10–4 342.82 (4, 4) 24040.36 1.797×104 0.0574 1.399×10–4 416.26 (5, 0) 36299.50 1.030×104 0.0364 3.517×10–5 275.68 (5, 1) 33344.00 7.281×104 0.2569 2.945×10–4 300.12 (5, 2) 30545.77 1.352×105 0.4771 6.518×10–4 327.61 (5, 3) 27898.33 5.042×104 0.1779 2.914×10–4 358.70 (5, 5) 23032.70 1.136×104 0.0401 9.634×10–5 434.47 (6, 1) 34534.85 3.964×104 0.1588 1.495×10–4 289.77 (6, 2) 31736.61 1.047×105 0.4196 4.677×10–4 315.32 (6, 3) 29089.18 8.218×104 0.3292 4.368×10–4 344.01 (7, 1) 35547.78 2.106×104 0.1003 7.497×10–5 281.51 (7, 2) 32749.55 7.069×104 0.3367 2.964×10–4 305.56 (7, 3) 30102.11 8.440×104 0.4020 4.189×10–4 332.44 (7, 4) 27599.61 2.217×104 0.1056 1.309×10–4 362.58 (8, 1) 36360.64 1.099×104 0.0676 3.738×10–5 275.22 (8, 2) 33562.40 4.340×104 0.2669 1.733×10–4 298.16 (8, 3) 30914.97 6.726×104 0.4135 3.165×10–4 323.70 (8, 4) 28412.47 3.211×104 0.1974 1.789×10–4 352.21 (9, 2) 34140.09 2.256×104 0.2208 8.706×10–5 293.12 (9, 3) 31492.65 4.091×104 0.4004 1.855×10–4 317.76 (9, 4) 28990.16 2.652×104 0.2595 1.419×10–4 345.19
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表 10 (2)1(υ' = 0—9, J' = 1, +)–$ {\text{X}}{}^{3}{{\Sigma }}_1^{{ - }} $(υ'', J'' = 1, –)系统一些相对大的振转跃迁数据
Table 10. Some of the relatively large rovibrational transition data of the (2)1(υ' = 0—9, J' = 1, +)–$ {\text{X}}{}^{3}{{\Sigma }}_1^{{ - }} $(υ'', J'' = 1, –) system.
(υ', υ'') $\tilde {v} $/cm–1 Aυ'J'→υ''J''/s–1 Rυ'J'→υ''J'' gfυ'J'←υ''J'' λυ'J'←υ''J''/nm (υ', υ'') $\tilde {v} $/cm–1 Aυ'J'→υ''J''/s–1 Rυ'J'→υ''J'' gfυ'J'←υ''J'' λυ'J'←υ''J''/nm (1, 2) 24188.98 14.520 0.4462 1.116×10–7 413.71 (1, 3) 21541.54 11.472 0.3525 1.112×10–7 464.55 (2, 3) 23362.68 14.495 0.2927 1.194×10–7 428.34 (2, 4) 20860.18 22.383 0.4519 2.313×10–7 479.72 (3, 5) 20163.77 31.625 0.4455 3.498×10–7 496.29 (3, 6) 17934.17 20.553 0.2895 2.874×10–7 557.99 (4, 6) 19446.68 32.540 0.3270 3.870×10–7 514.59 (4, 7) 17341.78 37.885 0.3807 5.666×10–7 577.05 (4, 8) 15355.11 16.627 0.1671 3.172×10–7 651.71 (5, 7) 18697.26 20.944 0.1501 2.694×10–7 535.22 (5, 8) 16710.59 53.996 0.3871 8.697×10–7 598.85 (5, 9) 14841.43 38.644 0.2770 7.891×10–7 674.27 (5, 10) 13079.78 13.397 0.0960 3.522×10–7 765.08 (6, 9) 16032.28 52.569 0.2677 9.199×10–7 624.19 (6, 10) 14270.63 69.718 0.3551 1.540×10–6 701.24 (6, 11) 12614.35 38.853 0.1979 1.098×10–6 793.31 (6, 12) 11057.45 11.896 0.0606 4.376×10–7 905.01 (7, 8) 18914.37 15.055 0.0540 1.893×10–7 529.07 (7, 10) 15283.56 21.802 0.0782 4.198×10–7 654.76 (7, 11) 13627.29 82.287 0.2950 1.993×10–6 734.34 (7, 12) 12070.38 84.988 0.3047 2.624×10–6 829.06 (7, 13) 10610.41 45.344 0.1626 1.811×10–6 943.14 (7, 14) 9242.54 16.140 0.0579 8.498×10–7 1082.72 (8, 10) 16096.42 21.461 0.0525 3.725×10–7 621.70 (8, 12) 12883.24 36.235 0.0886 9.819×10–7 776.75 (8, 13) 11423.27 1.084×102 0.2652 3.737×10–6 876.03 (8, 14) 10055.40 1.167×102 0.2854 5.190×10–6 995.20 (8, 15) 8775.90 72.526 0.1774 4.235×10–6 1140.29 (8, 16) 7582.30 28.761 0.0704 2.250×10–6 1319.80 (9, 12) 13460.92 25.783 0.0457 6.400×10–7 743.42 (9, 14) 10633.08 18.148 0.0322 7.219×10–7 941.13 (9, 15) 9353.58 84.526 0.1499 4.345×10–6 1069.87 (9, 16) 8159.98 1.224×102 0.2171 8.269×10–6 1226.36 (9, 17) 7049.23 1.066×102 0.1892 9.652×10–6 1419.60 (9, 18) 6018.46 75.084 0.1332 9.323×10–6 1662.74 (9, 19) 5065.82 51.744 0.0918 9.068×10–6 1975.42 (9, 20) 4190.19 32.125 0.0570 8.229×10–6 2388.22 (9, 21) 3390.23 14.439 0.0256 5.650×10–6 2951.75
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