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 6

Calculated vibrational energy levels (in cm⁻¹) and comparison with available experimental results for DSi⁷⁹Br (𝐴¹𝐴^′′).

(𝑛1,𝑛2,𝑛3)	This work	Expt. [8]	(𝑛1,𝑛2,𝑛3)	This work	Expt. [8]
(0,0,0)	0.0	0.00	(0,9,0)	3320.2
(0,1,0)	377.8	376.41	(0,1,7)	3333.7
(0,0,1)	436.3	434.34	(1,2,3)	3336.5	3291.73
(0,2,0)	755.7	750.48	(0,8,1)	3351.9
(0,1,1)	811.7	806.10	(2,1,1)	3367.4
(0,0,2)	869.0	864.77	(0,7,2)	3391.1
(0,3,0)	1133.0	1121.95	(1,1,4)	3398.8
(0,2,1)	1187.1	1174.58	(0,0,8)	3411.2
(0,1,2)	1243.0	1231.27	(0,6,3)	3436.6
(0,0,3)	1298.7	1290.48	(2,0,2)	3444.3
(1,0,0)	1344.7	1325.55	(1,0,5)	3467.4
(0,4,0)	1508.1	1490.30	(0,5,4)	3487.2
(0,3,1)	1560.6	1540.58	(1,6,0)	3505.6	3436.43
(0,2,2)	1614.5	1594.60	(0,4,5)	3541.7
(0,1,3)	1670.4	1651.70	(1,5,1)	3560.7	3498.71
(1,1,0)	1710.6	1688.70	(0,3,6)	3600.2
(0,0,4)	1725.9	1711.77	(1,4,2)	3619.1	3562.48
(1,0,1)	1775.9	1754.76	(2,3,0)	3637.3	3579.61
(0,5,0)	1879.8	1855.22	(0,10,0)	3639.9
(0,4,1)	1930.6	1902.26	(0,2,7)	3665.9
(0,3,2)	1982.5	1953.86	(1,3,3)	3680.7	3628.07
(0,2,3)	2036.6	2008.99	(0,9,1)	3682.0
(1,2,0)	2075.8	2048.42	(2,2,1)	3710.5	3659.77
(0,1,4)	2093.2	2067.22	(0,8,2)	3721.3
(1,1,1)	2138.0	2112.79	(0,1,8)	3739.9
(0,0,5)	2151.5		(1,2,4)	3743.4
(1,0,2)	2203.3	2180.27	(3,0,0)	3744.8
(0,6,0)	2247.6	2215.53	(0,7,3)	3763.4
(0,5,1)	2295.8	2259.58	(2,1,2)	3785.2
(0,4,2)	2345.3	2308.59	(0,6,4)	3810.7
(0,3,3)	2397.7	2361.47	(1,1,5)	3811.2
(1,3,0)	2439.7	2404.43	(0,0,9)	3821.2
(0,2,4)	2452.7	2418.10	(1,7,0)	3845.6
(1,2,1)	2499.6	2467.46	(0,5,5)	3863.0
(0,1,5)	2511.6		(2,0,3)	3863.8
(1,1,2)	2562.1	2533.19	(1,0,6)	3883.8
(0,0,6)	2575.1		(1,6,1)	3899.5
(2,0,0)	2596.0		(0,4,6)	3925.6
(0,7,0)	2611.0	2569.98	(1,5,2)	3958.2
(1,0,3)	2627.3	2601.43	(2,4,0)	3975.7	3905.52
(0,6,1)	2655.6	2610.98	(0,3,7)	3983.0
(0,5,2)	2701.8	2657.51	(1,4,3)	4019.3
(0,4,3)	2752.3		(2,3,1)	4049.0	3987.77
(1,4,0)	2800.5	2755.51	(0,2,8)	4059.3
(0,3,4)	2805.8		(3,1,0)	4070.9
(1,3,1)	2858.5	2817.20	(1,3,4)	4082.4
(0,2,5)	2862.9		(2,2,2)	4126.0
(1,2,2)	2919.2	2881.69	(1,2,5)	4148.9
(0,1,6)	2926.0		(3,0,1)	4164.5
(2,1,0)	2945.8		(2,1,3)	4199.2
(0,8,0)	2969.5	2912.85	(1,1,6)	4218.7
(1,1,3)	2982.6	2948.95	(0,0,10)	4224.0
(0,0,7)	2995.4		(1,8,0)	4229.4
(0,7,1)	3008.8		(2,0,4)	4278.5
(2,0,1)	3022.2		(1,7,1)	4287.6
(1,0,4)	3048.5	2999.16	(1,0,7)	4296.8
(0,6,2)	3051.0	3018.34	(2,5,0)	4305.2	4220.97
(0,5,3)	3099.2		(1,6,2)	4348.7
(0,4,4)	3151.3		(2,4,1)	4380.0	4306.79
(1,5,0)	3156.5	3100.27	(3,2,0)	4395.1
(0,3,5)	3206.7		(1,5,3)	4412.0
(1,4,1)	3212.9	3161.61	(2,3,2)	4455.8
(0,2,6)	3267.2		(3,1,1)	4486.9
(1,3,2)	3272.4	3225.27	(3,0,2)	4581.6
(2,2,0)	3293.1		(4,0,0)	4763.6