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 7

Calculated vibrational energy levels (in cm⁻¹) and comparison with available experimental results for DSi⁸¹Br (𝐴¹𝐴^′′).

(𝑛1,𝑛2,𝑛3)	This work	Expt. [8]	(𝑛1,𝑛2,𝑛3)	This work	Expt. [8]
(0,0,0)	0.0		(0,9,0)	3316.96
(0,1,0)	377.2	375.87	(0,1,7)	3328.73
(0,0,1)	435.4	433.44	(1,2,3)	3331.48	3287.52
(0,2,0)	754.5	749.44	(0,8,1)	3347.95
(0,1,1)	810.3	804.70	(2,1,1)	3365.97
(0,0,2)	867.4	863.00	(0,7,2)	3385.94
(0,3,0)	1131.1	1120.41	(1,1,4)	3394.50
(0,2,1)	1185.2	1173.11	(0,0,8)	3404.45
(0,1,2)	1240.9	1228.93	(0,6,3)	3430.85
(0,0,3)	1296.2	1287.74	(2,0,2)	3442.10
(1,0,0)	1344.7	1325.55	(1,0,5)	3462.55
(0,4,0)	1505.5	1488.35	(0,5,4)	3480.95
(0,3,1)	1558.1	1538.21	(1,6,0)	3503.64	3435.14
(0,2,2)	1611.8	1591.74	(0,4,5)	3535.04
(0,1,3)	1667.5	1648.49	(1,5,1)	3557.80	3496.22
(1,1,0)	1710.2	1688.30	(0,3,6)	3593.33
(0,0,4)	1722.6	1708.21	(1,4,2)	3615.41	3558.80
(1,0,1)	1774.9	1753.76	(2,3,0)	3636.40	3578.93
(0,5,0)	1876.7	1852.96	(0,10,0)	3638.85
(0,4,1)	1927.5	1899.48	(0,2,7)	3658.95
(0,3,2)	1979.2	1950.57	(1,3,3)	3676.39	3623.67
(0,2,3)	2033.1	2005.19	(0,9,1)	3677.72
(1,2,0)	2074.9	2047.70	(2,2,1)	3708.72	3658.01
(0,1,4)	2089.5	2063.10	(0,8,2)	3715.75
(1,1,1)	2136.6	2111.59	(0,1,8)	3732.91
(0,0,5)	2147.3		(1,2,4)	3739.87
(1,0,2)	2201.3	2178.17	(3,0,0)	3743.44
(0,6,0)	2244.0	2213.29	(0,7,3)	3757.02
(0,5,1)	2292.3	2256.47	(2,1,2)	3782.58
(0,4,2)	2341.5	2304.82	(0,6,4)	3804.27
(0,3,3)	2393.6	2357.25	(1,1,5)	3805.53
(1,3,0)	2438.4	2403.33	(0,0,9)	3813.63
(0,2,4)	2448.4	2413.45	(1,7,0)	3843.74
(1,2,1)	2497.8	2465.64	(0,5,5)	3856.71
(0,1,5)	2507.2		(2,0,3)	3859.58
(1,1,2)	2559.8	2530.70	(1,0,6)	3878.06
(0,0,6)	2570.0		(1,6,1)	3896.57
(2,0,0)	2596.0		(0,4,6)	3919.12
(0,7,0)	2607.0	2567.71	(1,5,2)	3954.23
(1,0,3)	2624.4	2598.32	(2,4,0)	3974.67	3904.78
(0,6,1)	2651.7	2607.55	(0,3,7)	3976.09
(0,5,2)	2697.5	2653.40	(1,4,3)	4014.57
(0,4,3)	2747.7		(2,3,1)	4046.99	3985.91
(1,4,0)	2798.8	2754.28	(0,2,8)	4051.56
(0,3,4)	2800.9		(3,1,0)	4070.65
(1,3,1)	2856.1	2815.08	(1,3,4)	4076.68
(0,2,5)	2857.9		(2,2,2)	4120.45
(1,2,2)	2916.3	2878.97	(1,2,5)	4143.05
(0,1,6)	2920.8		(3,0,1)	4163.28
(2,1,0)	2945.5		(2,1,3)	4195.41
(0,8,0)	2965.5	2911.19	(1,1,6)	4212.47
(1,1,3)	2979.3	2945.37	(0,0,10)	4215.55
(0,0,7)	2989.5		(1,8,0)	4224.77
(0,7,1)	3004.8		(2,0,4)	4273.99
(2,0,1)	3021.1		(1,7,1)	4283.27
(1,0,4)	3044.6	3014.23	(1,0,7)	4290.27
(0,6,2)	3046.3	2994.71	(2,5,0)	4304.18	4220.13
(0,5,3)	3094.0		(1,6,2)	4343.48
(0,4,4)	3145.7		(2,4,1)	4377.84	4304.76
(1,5,0)	3154.6	3098.96	(3,2,0)	4392.57
(0,3,5)	3200.8		(1,5,3)	4406.13
(1,4,1)	3210.3	3159.24	(2,3,2)	4452.59
(0,2,6)	3261.2		(3,1,1)	4485.40
(1,3,2)	3269.0	3221.96	(3,0,2)	4579.21
(2,2,0)	3292.5		(4,0,0)	4763.54