Theoretical study of BX (X = H, D) molecular spectral properties based on ab initio

TIAN Yali; ZHAO Yujie; ZHOU Weiqi; HE Xiaohu; GONG Ting; SUN Xiaocong; GUO Guqing; QIU Xuanbing; LI Chuanliang

doi:10.3969/j.issn.1007-5461.2023.06.001

Journals >Chinese Journal of Quantum Electronics >Volume 40 >Issue 6 >Page 807 > Article

Chinese Journal of Quantum Electronics
Vol. 40, Issue 6, 807 (2023)

Theoretical study of BX (X = H, D) molecular spectral properties based on ab initio

TIAN Yali^1,2, ZHAO Yujie^1,2, ZHOU Weiqi^1,2, HE Xiaohu^1,2..., GONG Ting^1,2, SUN Xiaocong^1,2, GUO Guqing^1,2, QIU Xuanbing^1,2 and LI Chuanliang^1,2,*|Show fewer author(s)

Author Affiliations

¹School of Applied Sciences, Taiyuan University of Science and Technology, Taiyuan 030024, China

²Shanxi Province Engineering Research Center of Precision Measurement and Online Detection Equipment, Taiyuan 030024, China

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DOI: 10.3969/j.issn.1007-5461.2023.06.001 Cite this Article

Yali TIAN, Yujie ZHAO, Weiqi ZHOU, Xiaohu HE, Ting GONG, Xiaocong SUN, Guqing GUO, Xuanbing QIU, Chuanliang LI. Theoretical study of BX (X = H, D) molecular spectral properties based on ab initio[J]. Chinese Journal of Quantum Electronics, 2023, 40(6): 807 Copy Citation Text

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Fig. 1. Potential energy curve of BH and BD low electron states

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Fig. 2. Variation of transition dipole moments between Λ-S states with the distance between nuclei

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Fig. 3. A¹Π (υ'=0)-X¹Σ⁺(υ''=0-3) system of (a) BH and (b) BD molecular laser cooling scheme (The solid line is the laser driven transition, and the dashed line is the branch ratio of spontaneous radiation vibration R_υ´υ´´)

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Atomic state	Λ-S states	Energy/cm^-1
Atomic state	Λ-S states	This work	Exp.^[25]
B(²P_u) + H(²S_g)	X¹Σ⁺, a³Π, A¹Π, 1³Σ⁺	0	0
B(⁴P_g) + H(²S_g)	b³Σ^-, 1⁵Σ^-, 2³Π, 1⁵Π	29052.97	28644.99 + x

Table 1. Eight dissociation relation of BX (X = H, D) molecules in Λ-S states

State	T_e/cm^-1	R_e/nm	ω_e/cm^-1	ω_eχ_e/cm^-1	B_e/cm^-1	α_e/cm^-1	D_e/eV	Reference
X¹Σ⁺	0	0.12321	2366.67	50.3906	12.0013	0.4385	3.6546	This work
	0	——	2364.66	47.7098	12.0257	0.4216		Exp.^[8]
	0	0.12322	2366.73	49.3384	12.0255	0.4215	3.6436 ± 0.0037	Exp.^[4]
	0	0.12295	2367.28	48.7782	12.0395	0.371	3.7137	Cal.^[18]
	0	0.12301	2379	46.79	12.07	——	3.70	Cal.^[27]
	0	0.12327	2368.48	50.6957	12.11	0.4305	3.658	Cal.^[28]
a³Π	10665.64	0.11924	2607.06	66.5017	12.8349	0.4424	2.3333	This work
	x	0.119	2625.14	55.784	12.8931	0.4156	2.3867	Exp.^[29]
	10944.32	0.11899	2625.97	59.4177	12.8919	0.4164	2.3507	Cal.^[18]
		0.11913	2653	62.70	12.87	——	2.38	Cal.^[27]
	9557.67	0.11925	2598.98	46.63	12.94	0.4253	2.3135	Cal.^[28]
A¹Π	23279.21	0.12250	2312.59	120.354	12.0403	0.5463	0.7704	This work
	23135.44	0.12195	2251.46	56.5725	12.20035	0.5377	0.697	Exp.^[20]
	23105.1	——	2342.41	127.7618	12.19986	0.5367	0.7786±0.0037	Exp.^[8]
	23203.52	0.12223	2253.28	36.831	11.8343	0.1163	0.8368	Cal.^[18]
	22260.89	0.12267	2280.26	93.6233	12.229	0.61	0.7536	Cal.^[28]
b³Σ^-	38008.34	0.12205	2409.58	56.5892	12.2346	0.4281	2.5465	This work
	x+27152.75	0.12163	2438.1	55.562	12.3426	0.4309	2.5987	Exp.^[29]
	38238.63	0.12164	2440.89	54.4477	12.2508	0.3367	2.5959	Cal.^[18]
		0.12256	2345	48.45	12.16	——	2.54	Cal.^[27]
	36859.52	0.12199	2428.33	55.409	12.284	0.4431	2.5403	Cal.^[28]
2 ³Π	50264.31	0.19307	1276.56	19.2397	4.89611	0.031	1.0269	This work
	50730.46	0.19215	1273.89	20.7896	4.94471	0.031	1.0467	Cal.^[18]
		0.19338	1425	57.04	4.88	——	1.04	Cal.^[27]
1 ³Σ⁺	51501.42	0.12593	——	——	——	——	0.0030	This work
	51738.07	0.12592	——	——	——	——	0.0031	Cal.^[18]
1 ⁵Σ^-	57728.09	0.17118	605.238	166.874	6.38705	1.9330	0.1018	This work
	58395.54	0.16981	634.868	167.676	6.51936	1.9264	0.1093	Cal.^[18]

Table 2. Spectral constants of BH molecule in seven Λ-S states

State	T_e/cm^-1	R_e/nm	ω_e/cm^-1	ω_eχ_e/cm^-1	B_e/cm^-1	α_e/cm^-1	D_e/eV	Reference
X¹Σ⁺	0	0.12360	1742.8677	28.4861	6.54	0.201	3.6546	This work
	0	——	1759	28	6.54	0.17	——	Exp.^[6]
	0	0.12302	1703.26	28	6.542	0.171	3.5647	Exp.^[26]
	0	0.12339	1728.5373	25.8089	6.503	0.1648	3.6265	Cal.^[21]
	0	——	1743.8160	26.7566	6.5351	0.1683	——	Cal.^[14]
A¹Π	23279.21	0.12397	1627.76	41.03	6.50	0.26	0.7704	This work
	23098.7		1680	43	6.653	0.28		Exp.^[26]
a³Π	10665.64	0.12041	1925.64	41.1623	6.8906	0.101	2.3533	This work
1 ³Σ⁺	51501.42	0.12593	——	——	——	——	0.0020	This work
2 ³Π	50264.31	0.19386	934.36	19.201	2.6584	0.016	1.0269	This work
b³Σ^-	38008.34	0.12310	1790.48	42.411	6.5923	0.153	2.5465	This work
1 ⁵Σ^-	57728.09	0.17950	371.83	74.3063	3.1010	1.073	0.1018	This work

Table 3. Spectral constants of BD molecule in seven Λ-S states

			(A¹Π-X¹Σ⁺)
			υ''=0	υ''=1	υ''=2	υ''=3	υ''=4	υ''=5
BH	υ'=0	A_v'v''	7.93×10⁶	7.11×10⁴	4.67×10³	69.79	2.61	0.27
		f_v'v''	0.9991	7.13×10^-5	8.81×10^-4	1.69×10^-6	4.76×10^-6	3.75×10^-9
	υ'=1	A_v'v''	8.48×10⁴	6.75×10⁶	4.12×10⁴	1.30×10⁴	14.80	1.40
		f_v'v''	3.64×10^-5	0.9891	5.83×10^-3	4.90×10^-3	9.97×10^-5	1.98×10^-5
	υ'=2	A_v'v''	2.88×10³	4.52×10⁵	5.05×10⁶	1.62×10³	2.65×10⁴	3.53
		f_v'v''	8.70×10^-4	8.33×10^-3	0.9088	5.43×10^-2	2.43×10^-2	2.01×10^-5
	υ'=3	A_v'v''	2.00×10³	1.33×10³	1.34×10⁶	2.52×10⁶	6.65×10⁴	4.56×10⁴
		f_v'v''	1.56×10^-4	2.51×10^-4	8.72×10^-2	0.5783	0.1881	0.0979
BD	υ'=0	A_v'v''	8.10×10⁶	7.78×10⁴	5.10×10³	66.48	4.78	0.92
		f_v'v''	0.9986	5.96×10^-4	7.25×10^-4	5.80×10^-7	6.90×10^-7	1.64×10^-7
	υ'=1	A_v'v''	3.44×10⁴	7.28×10⁶	6.02×10⁴	1.48×10⁴	1.58×10²	11.23
		f_v'v''	5.50×10^-4	0.9950	1.04×10^-3	3.37×10^-3	2.41×10^-5	5.53×10^-6
	υ'=2	A_v'v''	4.90×10³	2.20×10⁵	6.22×10⁶	1.14×10⁴	2.79×10⁴	32.55
		f_v'v''	7.65×10^-4	1.59×10^-3	0.9664	1.90×10^-2	1.16×10^-2	5.44×10^-4
	υ'=3	A_v'v''	2.82×10³	4.95×10³	7.26×10⁵	4.66×10⁶	1.15×10⁴	5.41×10⁴
		f_v'v''	5.84×10^-6	2.49×10^-3	2.80×10^-2	0.8398	8.25×10^-2	3.99×10^-2

Table 4. BH and its isotope BD molecule A¹Π-X¹Σ⁺ transition Einstein coefficients and F⁃ C factors

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