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 5

Calculated vibrational energy levels (in cm⁻¹) and comparison with available experimental results for HSi⁸¹Br (𝐴¹𝐴^′′).

(𝑛1,𝑛2,𝑛3)	This work	Expt. [8]	(𝑛1,𝑛2,𝑛3)	This work	Expt. [8]
(0,0,0)	0.0		(0,7,0)	3471.2
(0,0,1)	415.1	415.23	(0,2,6)	3489.5
(0,1,0)	541.8	535.31	(1,1,3)	3542.3
(0,0,2)	826.1		(0,0,9)	3579.7
(0,1,1)	955.2	947.95	(0,3,5)	3613.0
(0,2,0)	1081.0	1059.20	(1,2,2)	3631.6
(0,0,3)	1233.5		(1,3,1)	3709.4	3639.63
(0,1,2)	1364.4		(0,4,4)	3718.9
(0,2,1)	1491.4	1469.44	(0,1,8)	3732.2
(0,3,0)	1612.8	1569.07	(1,4,0)	3765.7	3675.25
(0,0,4)	1637.4		(0,5,3)	3801.9
(0,1,3)	1770.3		(0,6,2)	3839.6
(1,0,0)	1813.7	1786.96	(2,0,1)	3839.8	3783.65
(0,2,2)	1897.4		(1,0,5)	3840.8
(0,3,1)	2019.6	1976.42	(0,7,1)	3870.7
(0,0,5)	2037.1		(0,2,7)	3874.9
(0,4,0)	2126.4	2060.57	(2,1,0)	3894.4	3828.00
(0,1,4)	2173.0		(1,1,4)	3942.1
(1,0,1)	2226.4	2199.43	(0,0,10)	3951.7
(0,2,3)	2300.7		(0,3,6)	4001.8
(1,1,0)	2321.2	2286.15	(1,2,3)	4032.3
(0,3,2)	2421.8		(0,9,0)	4075.0
(0,0,6)	2431.5		(1,3,2)	4105.7
(0,4,1)	2529.9		(0,1,9)	4110.7
(0,1,5)	2571.2		(1,4,1)	4164.2
(0,5,0)	2613.8	2526.79	(1,5,0)	4192.3	4068.67
(1,0,2)	2635.0		(1,0,6)	4232.6
(0,2,4)	2701.4		(2,0,2)	4245.0
(1,1,1)	2732.1	2696.27	(0,2,8)	4254.1
(1,2,0)	2819.5	2770.59	(2,1,1)	4298.5	4228.03
(0,3,3)	2819.8		(0,0,11)	4318.7
(0,0,7)	2822.1		(2,2,0)	4337.6	4261.15
(0,4,2)	2928.6		(1,1,5)	4339.3
(0,1,6)	2964.1		(0,10,0)	4357.6
(0,5,1)	3014.0		(0,3,7)	4384.6
(1,0,3)	3040.1		(1,2,4)	4429.7
(0,6,0)	3065.0		(0,9,1)	4475.9
(0,2,5)	3098.1		(0,1,10)	4479.5
(1,1,2)	3139.0		(1,3,3)	4506.4
(0,0,8)	3202.6		(1,0,7)	4620.7
(0,3,4)	3219.2		(0,2,9)	4631.5
(1,2,1)	3227.8	3177.99	(2,0,3)	4645.6
(1,3,0)	3305.2	3235.83	(0,0,12)	4681.2
(0,4,3)	3324.8		(2,1,2)	4698.3	4620.59
(0,1,7)	3351.1		(2,2,1)	4728.2	4643.80
(0,5,2)	3409.3		(1,1,6)	4733.0
(2,0,0)	3432.9		(2,3,0)	4761.0	4679.78
(1,0,4)	3441.8		(0,3,8)	4765.2
(0,6,1)	3447.7		(3,0,0)	4797.7