Theoretical study on electronic structure and transition properties of excited states for SeH<sup>+</sup> anion

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Abstract

Potential energy curves of dipole moments for 12 electronic states correlating with the Se ⁺( ⁴Su) + H( ²Sg), Se ⁺( ²Du) + H( ²Sg) and Se ⁺( ²Pu) + H( ²Sg) dissociation channels of SeH ⁺anion are calculated by the ic-MRCI + Qmethod. The AV5Z-DK basis set for Se atom and H atom are chosen. Scalar relativistic effect, core-valence correction, and spin-orbit coupling effect are also taken into account. In MRCI calculations, Se(1s2s) orbitals are frozen, H(1s) and Se(4s4p) orbitals are selected as active space, and the remaining orbitals are used for the core-valence correlation. Spectroscopic parameters of 12 Λ–S states and 9 low-lying Ω states are obtained. All Λ–S states we selected are bound states. The X ³Σ ^–, a ¹Δ, b ¹Σ ⁺, A ³Π and c ¹Π states each possess a large well, but the others each have a shallow well. The a ¹Δ, b ¹Σ ⁺, A ³Π, c ¹Π and 1 ⁵Σ ^–states cross in 30000–40000 cm ^–1regions. The X ³Σ ^–, a ¹Δ and b ¹Σ ⁺come from the 4π ²electronic configuration around the equilibrium region, and three states have similar values of R _e. The splitting dissociation channels are obtained at a spin-orbital coupling level. The calculated energy differences among five dissociation channels are in excellent agreement with the experimental data, and the maximal error is smaller than 0.5%. Due to the avoided crossing between the low-lying Ω states, the a2, b0 ⁺, A ₁2, A ₂1, A ₃0 ^–, A ₄0 ⁺and c1 states all have two wells. The splitting parameters A ^SOof the X ³Σ ^–state and the A ³Π state are predicted at the same time, i. e. A ^SO(X ₂1 – X ₁0 ⁺) = 252.4 cm ^–1, A ^SO(A ₂1 – A ₁2) = 858.9 cm ^–1, A ^SO(A ₃0 ^–– A ₂1) = 1213.5 cm ^–1and A ^SO(A ₄0 ⁺– A ₃0 ^–) = 199.5 cm ^–1. The transition dipole moments of the A ³Π $ \leftrightarrow $ X ³Σ ^–and A ₂1 $ \leftrightarrow $ X ₁0 ⁺transitions are obtained. The oscillator strengths, Franck-Condon factors, and radiative lifetimes of these two transitions are also predicted. The radiative lifetime of A ³Π state and A ₂1 state are 746.6 and 787.8 ns, respectively. It implies the ability of electron transition for these two transitions.

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Corresponding author:Hua Ya-Wen,yawen0215@163.com

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原子态	Λ–S态	相对能量/cm^–1
原子态	Λ–S态	本文工作^a
Se⁺(⁴S_u) + H(²S_g)	^{3, 5}Σ^–	0
Se⁺(²D_u) + H(²S_g)	^{1, 3}Σ^–,^{1, 3}Π,^{1, 3}Δ	13590.3
Se⁺(²P_u) + H(²S_g)	^{1, 3}Σ⁺,^{1, 3}Π	22896.5
^a同一离解极限对应的所有电子态的平均能量.

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电子态	R_e/Å	ω_e/cm^–1	ω_eχ_e/cm^–1	B_e/cm^–1	D_e/eV	T_e/cm^–1
X³Σ^–	1.4659	2387.48	45.81	7.8816	3.369	0
	1.474^[11]
a¹Δ	1.4642	2393.52	40.79	7.8999	3.920	9179.3
b¹Σ⁺	1.4622	2406.68	40.39	7.9224	4.006	17761.9
1⁵Σ^–	3.5894	152.17	25.85	1.3340	0.030	26930.2
A³Π	1.6395	1505.52	57.16	6.2961	1.207	30953.8
c¹Π	1.8168	989.95	59.14	5.1488	0.515	36530.2
B³Σ^–	2.8262	490.08	47.96	2.1460	0.157	39522.1
1¹Σ^–	3.6892	162.98	19.18	1.2109	0.042	40461.9
1³Δ	3.5593	139.94	20.44	1.2964	0.030	40552.3
2³Π	2.6009	603.15	50.66	2.5253	0.223	48259.6
2¹Π	2.7701	400.92	43.54	2.2291	0.116	49124.6
1³Σ⁺	3.6000	151.41	25.73	1.3258	0.029	49835.4

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离子	文献	电子态	R_e/Å	ω_e/cm^–1	ω_eχ_e/cm^–1	B_e/cm^–1	D_e/eV	T_e/cm^–1
SH⁺	[13]	X³Σ^–	1.361	2555.2	49.00	9.279	3.488	0
	[13]	a¹Δ	1.362	2567.2	47.48	9.285	4.102	10186.7
	[13]	b¹Σ⁺	1.362	2576.7	47.34	9.298	4.208	18881.3
TeH⁺	[14]	X³Σ^–	1.6425	2147.8	36.23	6.2351	2.846	0
	[14]	a¹Δ	1.6404	2171.0	36.57	6.2547	3.287	7590
	[14]	b¹Σ⁺	1.6383	2184.2	36.24	6.2711	3.351	15467

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原子态	Ω态	相对能量/cm^–1
原子态	Ω态	本文工作	文献^[9]^a	实验值^[10]
Se⁺(⁴S_3/2) + H(²S_1/2)	2, 1, 1, 0⁺, 0^–	0	0	0
Se⁺(²D_3/2) + H(²S_1/2)	2, 1, 1, 0⁺, 0^–	13189.0	17745	13168.2
Se⁺(²D_5/2) + H(²S_1/2)	3, 2, 2, 1, 1, 0⁺, 0^–	13806.5	18347	13784.4
Se⁺(²P_1/2) + H(²S_1/2)	1, 0⁺, 0^–	23115.9		23038.3
Se⁺(²P_3/2) + H(²S_1/2)	2, 1, 1, 0⁺, 0^–	23928.7		23894.8
^a根据文献[9]的计算数据推导得到.

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电子态		R_e/Å	ω_e/cm^–1	ω_eχ_e/cm^–1	B_e/cm^–1	D_e/eV	T_e/cm^–1
X₁0⁺		1.4661	2385.56	45.66	7.8802	3.380	0
X₂1		1.4662	2386.15	46.02	7.8790	3.348	252.4
a2	第一势阱	1.4645	2392.76	41.29	7.8967	2.525	9408.2
a2	第二势阱	3.5800	168.60	33.67	1.3399	0.030	27016.9
b0⁺		1.4631	2406.94	44.20	7.9127	2.758	18213.8
A₁2	第一势阱	1.6418	1396.10	53.29	6.3333	0.340	30201.1
A₁2	第二势阱	2.4132	2295.44	131.22	2.9938	1.262	30248.9
A₂1	第一势阱	1.6457	1381.37	53.81	6.3229	0.329	31060.0
A₂1	第二势阱	3.5900	152.22	25.81	1.3353	0.030	27018.9
A₃0^–	第一势阱	1.6429	1391.28	55.78	6.3715	0.307	32273.5
A₃0^–	第二势阱	3.6000	151.93	25.77	1.3339	0.030	27019.3
A₄0⁺	第一势阱	1.6368	1385.24	18.09	6.3123	0.962	32473.0
A₄0⁺	第二势阱	2.7918	676.20	90.61	2.1897	0.167	39685.4
c1	第一势阱	1.8161	—	—	—	0.044	36979.9
c1	第二势阱	2.1793	1781.89	149.33	3.5614	0.687	34921.9

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跃迁	ν'	ν''= 0	ν''= 1	ν''= 2	ν''= 3	ν''= 4	ν''= 5	ΣA	τ= 1/(ΣA)
$ {\rm A^3}\Pi \leftrightarrow {\rm X^3}{\Sigma ^ - }$	0	0.4079	0.3685	0.1666	0.0470	0.0088	0.0011	1339434	746.6
$ {\rm A^3}\Pi \leftrightarrow {\rm X^3}{\Sigma ^ - }$	1	0.3271	0.0013	0.2122	0.2713	0.1398	0.0405	1310290	763.2
$ {\rm A_2}1 \leftrightarrow {\rm X_1}{0^ + }$	0	0.3841	0.3688	0.1787	0.0549	0.0116	0.0017	1269392	787.8
$ {\rm A_2}1 \leftrightarrow {\rm X_1}{0^ + }$	1	0.3186	0.0001	0.1761	0.2695	0.1629	0.0558	1212188	825.0

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Vol. 69, Issue 15 - 2020-08-05

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