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 3

Calculated vibrational energy levels (in cm⁻¹) and comparison with available experimental results for DSiBr (𝑋¹𝐴^′).

(𝑛1,𝑛2,𝑛3)	This work	Expt. [13]	(𝑛1,𝑛2,𝑛3)	This work	Expt. [13]
(0,0,0)	0.0		(0,4,7)	4959.8
(0,0,1)	405.0	407.99	(1,5,2)	4976.7	4981.7
(0,1,0)	562.0	561.8	(2,1,4)	4985.7
(0,0,2)	807.2	812.4	(1,0,9)	4990.3
(0,1,1)	965.0	968.5	(3,0,2)	5011.6
(0,2,0)	1122.1	1121.3	(0,2,10)	5015.8
(0,0,3)	1206.8		(2,4,0)	5021.4
(0,1,2)	1365.4	1371.5	(0,7,3)	5042.3
(1,0,0)	1439.7	1439.5	(0,0,13)	5059.6
(0,2,1)	1523.2	1528.7	(1,3,5)	5067.1
(0,0,4)	1603.9		(0,5,6)	5117.4
(0,3,0)	1678.9	1679.6	(1,6,1)	5122.4
(0,1,3)	1763.1		(2,2,3)	5131.8
(1,0,1)	1844.7	1844.9	(1,1,8)	5145.2
(0,2,2)	1921.7	1927.9	(3,1,1)	5150.8
(1,1,0)	1995.5	1998.2	(0,3,9)	5178.6
(0,0,5)	1998.5		(0,8,2)	5193.6	5214
(0,3,1)	2078.2	2081.7	(1,4,4)	5217.6
(0,1,4)	2158.2		(0,1,12)	5224.9
(0,4,0)	2232.4	2236.2	(2,0,6)	5231.3
(1,0,2)	2247.0		(1,7,0)	5266.0
(0,2,3)	2317.5		(0,6,5)	5273.0
(0,0,6)	2390.6		(2,3,2)	5276.1
(1,1,1)	2398.5	2400.3	(3,2,0)	5288.9
(0,3,2)	2474.8	2482.7	(1,2,7)	5299.6
(1,2,0)	2549.2		(0,4,8)	5339.2
(0,1,5)	2550.8		(0,9,1)	5343.4	5363.5
(0,4,1)	2629.8	2634.1	(1,5,3)	5366.1
(1,0,3)	2646.6		(1,0,10)	5371.0
(0,2,4)	2710.7		(2,1,5)	5378.2
(0,0,7)	2780.0		(0,2,11)	5390.9
(0,5,0)	2782.3	2788.9	(3,0,3)	5411.2
(1,1,2)	2798.8	2799.4	(2,4,1)	5418.3
(2,0,0)	2840.4	2843.8	(0,7,4)	5427.0
(0,3,3)	2868.8		(0,0,14)	5431.1
(0,1,6)	2940.8		(1,3,6)	5452.4
(1,2,1)	2950.2	2950.2	(0,10,0)	5491.4	5505.5
(0,4,2)	3024.6	3034.7	(0,5,7)	5497.7
(1,0,4)	3043.7		(1,6,2)	5512.7	5522.2
(1,3,0)	3099.5	3096.8	(2,2,4)	5524.6
(0,2,5)	3101.4		(1,1,9)	5526.5
(0,0,8)	3166.8		(4,0,0)	5534.9
(0,5,1)	3178.0	3185.8	(3,1,2)	5551.2
(1,1,3)	3196.4		(0,3,10)	5554.7
(2,0,1)	3245.4		(2,5,0)	5557.8
(0,3,4)	3260.2		(0,8,3)	5579.1
(0,1,7)	3328.3		(0,1,13)	5596.6
(0,6,0)	3329.1	3337.6	(1,4,5)	5603.6
(1,2,2)	3348.4	3351.7	(2,0,7)	5620.9
(2,1,0)	3390.1		(0,6,6)	5654.3
(0,4,3)	3416.8		(1,7,1)	5657.5
(1,0,5)	3438.4		(2,3,3)	5669.3
(0,2,6)	3489.5		(1,2,8)	5681.5
(1,3,1)	3498.5	3497.9	(3,2,1)	5689.9
(0,0,9)	3550.8		(0,4,9)	5716.2
(0,5,2)	3571.1	3583.3	(0,9,2)	5729.9	5753.4
(1,1,4)	3591.4		(1,0,11)	5748.6
(1,4,0)	3646.2	3646.9	(1,5,4)	5752.8
(2,0,2)	3647.6		(0,2,12)	5763.8
(0,3,5)	3649.0		(2,1,6)	5768.1
(0,1,8)	3713.1		(1,8,0)	5800.3
(0,6,1)	3723.1	3734.1	(0,0,15)	5802.6
(1,2,3)	3744.0		(3,0,4)	5808.4
(2,1,1)	3793.0		(0,7,5)	5808.9
(0,4,4)	3806.4		(2,4,2)	5812.3
(1,0,6)	3830.5		(3,3,0)	5826.3
(0,7,0)	3873.1	3885.2	(1,3,7)	5834.9
(0,2,7)	3875.0		(0,5,8)	5875.6
(1,3,2)	3894.7	3894.3	(0,10,1)	5879.2	5899.5
(0,0,10)	3931.9		(1,6,3)	5900.3
(2,2,0)	3937.5		(1,1,10)	5904.6
(0,5,3)	3961.5		(2,2,5)	5914.8
(1,1,5)	3983.8		(0,3,11)	5928.5
(0,3,6)	4035.2		(4,0,1)	5939.1
(1,4,1)	4043.3		(3,1,3)	5949.2
(2,0,3)	4047.3		(2,5,1)	5952.8
(0,1,9)	4095.1		(0,8,4)	5962.3
(0,6,2)	4114.5	4131.2	(0,1,14)	5967.2
(1,2,4)	4136.9		(1,4,6)	5986.7
(1,5,0)	4189.3	4194.7	(2,0,8)	6007.6
(2,1,2)	4193.0		(0,11,0)	6026.6	6040.2
(0,4,5)	4193.5		(0,6,7)	6033.0
(3,0,0)	4204.5		(1,7,2)	6046.0	6058.04
(1,0,7)	4219.9		(2,3,4)	6060.0
(0,2,8)	4257.9		(1,2,9)	6060.3
(0,7,1)	4265.5	4279.1	(4,1,0)	6071.0
(1,3,3)	4288.2		(3,2,2)	6088.4
(0,0,11)	4310.4		(2,6,0)	6090.7
(2,2,1)	4338.4		(0,4,10)	6091.0
(0,5,4)	4349.4		(0,9,3)	6113.9
(1,1,6)	4373.7		(1,0,12)	6122.9
(0,8,0)	4414.6	4226.2	(0,2,13)	6135.4
(0,3,7)	4418.9		(1,5,5)	6136.7
(1,4,2)	4437.4	4442.1	(2,1,7)	6155.4
(2,0,4)	4444.4		(0,0,16)	6177.2
(0,1,10)	4474.4		(0,7,6)	6188.6
(2,3,0)	4481.3		(1,8,1)	6190.1
(0,6,3)	4503.2		(3,0,5)	6203.0
(1,2,5)	4527.1		(2,4,3)	6203.3
(0,4,6)	4577.8		(1,3,8)	6214.4
(1,5,1)	4584.4		(3,3,1)	6225.4
(2,1,3)	4590.7		(0,5,9)	6251.1
(1,0,8)	4606.5		(0,10,2)	6264.2	6286.9
(3,0,1)	4609.4		(1,1,11)	6279.5
(0,2,9)	4638.2		(1,6,4)	6285.0
(0,7,2)	4655.2	4673.4	(0,3,12)	6300.5
(1,3,4)	4679.0		(2,2,6)	6302.5
(0,0,12)	4686.2		(1,9,0)	6332.2
(1,6,0)	4729.1	4736.7	(0,1,15)	6339.0
(0,5,5)	4734.6		(4,0,2)	6339.4
(2,2,2)	4736.4		(0,8,5)	6342.3
(3,1,0)	4747.9		(2,5,2)	6344.9
(1,1,7)	4760.8		(3,1,4)	6346.0
(0,3,8)	4800.0		(3,4,0)	6359.9
(0,8,1)	4805.5	4824	(1,4,7)	6366.9
(1,4,3)	4828.9		(2,0,9)	6391.5
(2,0,5)	4839.1		(0,6,8)	6409.3
(0,1,11)	4851.0		(0,11,1)	6412.8	6433.9
(2,3,1)	4880.2		(1,7,3)	6431.7
(0,6,4)	4889.5		(1,2,10)	6435.9
(1,2,6)	4914.7		(2,3,5)	6448.0
(0,9,0)	4954.1	4966.8	(0,4,11)	6463.7