Ab Initio Potential Energy Surfaces for Both the Ground (𝑋¹𝐴^′) and Excited (𝐴¹𝐴^′′) Electronic States of HSiBr and the Absorption and Emission Spectra of HSiBr/DSiBr

Table 4

Calculated vibrational energy levels (in cm⁻¹) and comparison with available experimental results for HSi⁷⁹Br (𝐴¹𝐴^′′).

(𝑛1,𝑛2,𝑛3)	This work	Expt. [8]	(𝑛1,𝑛2,𝑛3)	This work	Expt. [8]
(0,0,0)	0.0		(0,7,0)	3471.9
(0,0,1)	416.5	416.54	(0,2,6)	3497.2
(0,1,0)	541.8	535.31	(1,1,3)	3546.3
(0,0,2)	828.8		(0,0,9)	3590.8
(0,1,1)	956.6	949.37	(0,3,5)	3619.6
(0,2,0)	1081.1	1059.20	(1,2,2)	3634.3
(0,0,3)	1237.5		(1,3,1)	3710.8	3641.02
(0,1,2)	1367.1		(0,4,4)	3724.3
(0,2,1)	1492.9	1470.89	(0,1,8)	3742.1
(0,3,0)	1613.0	1569.07	(1,4,0)	3766.1	3675.59
(0,0,4)	1642.7		(0,5,3)	3806.0
(0,1,3)	1774.4		(0,6,2)	3841.9
(1,0,0)	1813.7	1786.96	(2,0,1)	3842.1	3784.87
(0,2,2)	1900.2		(1,0,5)	3846.1
(0,3,1)	2021.1	1977.88	(0,7,1)	3872.3
(0,0,5)	2043.6		(0,2,7)	3883.8
(0,4,0)	2126.6	2060.57	(2,1,0)	3894.6	3828.00
(0,1,4)	2178.3		(1,1,4)	3947.3
(1,0,1)	2227.7	2200.77	(0,0,10)	3963.8
(0,2,3)	2304.8		(0,3,6)	4009.5
(1,1,0)	2321.3	2286.15	(1,2,3)	4036.3
(0,3,2)	2424.6		(0,9,0)	4076.1
(0,0,6)	2439.2		(1,3,2)	4112.0
(0,4,1)	2531.4		(0,1,9)	4119.3
(0,1,5)	2577.7		(1,4,1)	4165.5
(0,5,0)	2614.0	2526.79	(1,5,0)	4196.8	4069.35
(1,0,2)	2637.7		(1,0,6)	4240.2
(0,2,4)	2706.7		(2,0,2)	4247.4
(1,1,1)	2733.5	2697.66	(0,2,8)	4264.0
(1,2,0)	2819.9	2770.59	(2,1,1)	4299.7	4229.06
(0,3,3)	2825.4		(0,0,11)	4331.9
(0,0,7)	2829.2		(2,2,0)	4339.7	4261.83
(0,4,2)	2931.4		(1,1,5)	4344.0
(0,1,6)	2971.8		(0,10,0)	4359.5
(0,5,1)	3015.5		(0,3,7)	4393.4
(1,0,3)	3044.0		(1,2,4)	4434.8
(0,6,0)	3065.2		(0,9,1)	4481.3
(0,2,5)	3104.6		(0,1,10)	4487.9
(1,1,2)	3141.7		(1,3,3)	4510.3
(0,0,8)	3212.6		(1,0,7)	4628.7
(0,3,4)	3224.6		(0,2,9)	4637.9
(1,2,1)	3229.2	3179.44	(2,0,3)	4649.2
(1,3,0)	3305.3	3235.83	(0,0,12)	4695.3
(0,4,3)	3328.9		(2,1,2)	4700.6	4681.50
(0,1,7)	3360.0		(2,2,1)	4734.1	4645.25
(0,5,2)	3412.1		(1,1,6)	4735.8
(2,0,0)	3432.9		(2,3,0)	4766.4	4620.91
(1,0,4)	3447.0		(0,3,8)	4770.9
(0,6,1)	3448.6		(3,0,0)	4797.7