-
The electronic structure of the ICl+ molecular ion is investigated by using high-level multireference configuration interaction (MRCI) method. To improve computational accuracy, Davidson corrections, spin-orbit coupling (SOC), and core-valence electron correlations effects are incorporated into 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) are obtained. The dipole moments (DMs) of the 21 Λ-S states of ICl+ are systematically studied, and the variations of DMs of the identical symmetry state (22Σ+/32Σ+ and 22Π/32Π) in the avoided crossing regions are elucidated by analyzing the 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 elucidated. Spin-orbit coupling matrix elements involving the 22Π, 32Π, 12Δ and 22Δ states are 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 are provided. Based on the computed PECs, the spectroscopic constants of bound Λ-S and Ω states are determined. The comparison of the spectroscopic constants between Λ-S and Ω states indicates that the SOC effect has an obvious correction to the spectroscopic properties of low-lying states. Finally, the transition properties between excited states and the ground state are studied. Based on the computed transition dipole moments and Franck-Condon factors, radiative lifetimes for the low-lying vibrational levels of excited states are 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
-
Λ-S态 Re附近的组态权重/% T/cm–1 Χ2Π 7σ28σ29σ210σ211σ03π44π45π3(91) 0 $ {1^4}{\Sigma ^ - } $ 7σ28σ29σ210σ211σ13π44π45π2(77)
7σ28σ29σ210σ211σ13π44π35π3(20)18885.3 22Π 7σ28σ29σ210σ211σ03π44π35π4(87)
7σ28σ29σ210σ111σ13π44π45π3(6)23660.8 12Δ 7σ28σ29σ210σ211σ13π44π45π2(67)
7σ28σ29σ210σ211σ13π44π35π3(29)25549.0 12Σ+ 7σ28σ29σ210σ211σ13π44π45π2(59)
7σ28σ29σ210σ211σ13π44π35π3(34)28700.8 22Σ+ 7σ28σ29σ210σ111σ03π44π45π4(94) 33963.0 14Δ 7σ28σ29σ210σ211σ13π44π35π3(99) 35589.7 22Δ 7σ28σ29σ210σ211σ13π44π35π3(96) 43617.4 32Σ+ 7σ28σ29σ210σ211σ13π44π35π3(95) 44332.0 $ {3^2}{\Sigma ^ - } $ 7σ28σ29σ210σ211σ13π44π35π3(67)
7σ28σ29σ210σ111σ23π44π45π2(22)
7σ28σ29σ210σ211σ13π44π45π2(9)52169.3 32Π 7σ28σ29σ210σ211σ23π44π45π1(48)
7σ28σ29σ210σ211σ23π44π35π2(48)53534.0 
DownLoad: CSV
Λ-S态 Te/cm–1 D0/eV Be/cm–1 ωe/cm–1 Re/Å Χ2Π 本文 0 2.50 0.1221 432 2.24 实验a) 0 2.52 22Π 本文 18218 0.27 0.0915 259 2.59 实验b) 19551 理论c) 14352 207 2.78 12Δ 本文 17516 0.35 0.0737 109 2.89 14Σ– 本文 13617 0.83 0.0889 218 2.63 14Δ 本文 17183 0.39 0.0670 138 3.03 12Σ+ 本文 18015 0.28 0.0654 153 3.05 32Π 本文 22122 0.80 0.0628 526 3.14 实验a) 22420 22Δ 本文 24768 0.52 0.0696 171 2.97 22Σ+ 本文 25192 0.47 0.0687 164 2.99 32Σ– 本文 25241 0.46 0.0630 181 3.13 注: a)文献[33]; b)文献[12]; c)文献[16].
DownLoad: CSV
原子态
(I++Cl)Ω态 能量/cm–1 本文 实验a) I+(3Pg2)+Cl(2Pu3/2) 7/2, 5/2(2), 3/2(3), 1/2(4) 0 0 I+(3Pg2)+Cl(2Pu1/2) 5/2, 3/2(2), 1/2(2) 821 882 I+(3Pg0)+Cl(2Pu3/2) 3/2, 1/2 6433 6448 I+(3Pg1)+Cl(2Pu3/2) 5/2, 3/2(2), 1/2(3) 6901 7087 I+(3Pg0)+Cl(2Pu1/2) 1/2 7254 7330 I+(3Pg1)+Cl(2Pu1/2) 3/2, 1/2(2) 7722 7969 I+(1Dg2)+Cl(2Pu3/2) 7/2, 5/2(2), 3/2(3), 1/2(4) 13950 13727 I+(1Dg2)+Cl(2Pu1/2) 5/2, 3/2(2), 1/2(2) 14771 14610 注: a)文献[34].
DownLoad: CSV
Ω态 Te/cm–1 D0/eV Be/cm–1 ωe/cm–1 Re/Å Re处主要的Λ-S成分/% X2Π3/2 本文 0 2.31 0.1216 419 2.250 X2Π (98.1) 实验a) 390 实验b) 429 2.240±0.01 理论c) 311 2.470 X2Π1/2 本文 4501 1.75 0.1217 426 2.248 X2Π (97.7) 实验a) 实验d) 4680 实验b) 4670±16 437 2.224±0.001 理论c) 5424 314 2.460 1/2(Ⅱ ) 本文 14808 0.50 0.0864 244 2.666 $ {1^4}{\Sigma ^ - } $(79.7)
12Σ+ (12.5)理论c) 1/2(Ⅲ ) 本文 17191 0.21 0.0656 78 3.063 $ {1^2}{\Sigma ^ - } $ (38.3)
14Σ+ (25.7)
32Π (10.8)
12Π (5.8)3/2(Ⅱ ) 本文 15202 0.44 0.0831 156 1.518 $ {1^4}{\Sigma ^ - } $(80.7)
14Σ+ (6.7)理论c) 3/2(Ⅲ ) 本文 16795 0.21 0.0649 107 3.003 14Δ (58.3)
12Δ (34.8)注: a)文献[6]; b)文献[12]; c)文献[16]; d)文献[33].
DownLoad: CSV
ν" = 0 ν" = 1 ν" = 2 ν" = 3 ν" = 4 12Δ-Χ2Π ν' = 0 本文 1.888×10–17 8.612×10–16 1.956×10–14 2.919×10–13 3.193×10–12 ν' = 1 本文 3.271×10–16 1.436×10–14 3.138×10–13 4.501×10–12 4.724×10–11 ν' = 2 本文 2.958×10–15 1.252×10–13 2.635×10–12 3.635×10–11 3.662×10–10 22Δ-Χ2Π ν' = 0 本文 4.361×10–27 5.255×10–25 2.996×10–23 1.085×10–21 2.796×10–20 ν' = 1 本文 1.373×10–25 1.547×10–23 8.325×10–22 2.864×10–20 7.046×10–19 ν' = 2 本文 2.081×10–24 2.230×10–22 1.149×10–20 3.797×10–19 8.989×10–18 22Σ+-X2Π ν' = 0 本文 5.553×10–27 5.602×10–25 2.715×10–23 8.439×10–22 1.889×10–20 ν' = 1 本文 2.304×10–25 2.065×10–23 9.017×10–22 2.559×10–20 5.290×10–19 32Σ+-X2Π ν' = 0 本文 4.161×10–18 2.943×10–16 1.010×10–14 2.216×10–13 3.456×10–12 ν' = 1 本文 4.071×10–17 2.814×10–15 9.431×10–14 2.019×10–12 3.067×10–11 ν' = 2 本文 2.033×10–16 1.374×10–14 4.503×10–13 9.412×10–12 1.394×10–10 1/2(Ⅱ )-Χ2Π3/2 ν' = 0 本文 1.226×10–9 3.102×10–8 3.870×10–7 3.155×10–6 1.872×10–5 ν' = 1 本文 1.923×10–8 4.431×10–7 4.996×10–6 3.649×10–5 1.921×10–4 ν' = 2 本文 1.679×10–7 3.501×10–6 3.541×10–5 2.296×10–4 1.060×10–3 1/2(Ⅲ )-Χ2Π3/2 ν' = 0 本文 1.314×10–22 9.703×10–21 3.517×10–19 8.368×10–18 1.457×10–16 ν' = 1 本文 5.532×10–21 3.879×10–19 1.346×10–17 3.083×10–16 5.184×10–15 ν' = 2 本文 2.944×10–20 1.987×10–18 6.647×10–17 1.468×10–15 2.379×10–14 3/2(Ⅲ )-Χ2Π3/2 ν' = 0 本文 1.106×10–22 5.929×10–21 1.542×10–19 2.607×10–18 3.216×10–17 ν' = 1 本文 3.736×10–21 1.836×10–19 4.435×10–18 7.052×10–17 8.256×10–16
DownLoad: CSV
跃迁 辐射寿命/s v' = 0 v' = 1 v' = 2 12Δ-Χ2Π 本文 5.69×10–3 4.92×10–3 4.40×10–3 22Δ-Χ2Π 本文 5.83×10–5 6.18×10–5 6.99×10–5 22Σ+-X2Π 本文 2.91×10–5 3.28×10–5 32Σ+-X2Π 本文 1.58×10–5 1.66×10–5 1.83×10–5 1/2(Ⅱ)-Χ2Π3/2 本文 3.73×10–2 3.42×10–2 3.09×10–2 1/2(Ⅲ )-Χ2Π3/2 本文 1.38×10–2 5.43×10–3 7.61×10–3 3/2(Ⅲ )-Χ2Π3/2 本文 3.28×10–2 2.06×10–2
DownLoad: CSV
-
[1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [13] [14] [15] [16] [17] [18] [19] [20] [21] [22] [23] [24] [25] [26] [27] [28] [29] [30] [31] [32] [33] [34]
DownLoad:
Metrics
- Abstract views: 107
- PDF Downloads: 0
- Cited By: 0