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 2

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

(𝑛1,𝑛2,𝑛3)	This work	Expt. [13]	(𝑛1,𝑛2,𝑛3)	This work	Expt. [13]
(0,0,0)	0.0		(2,0,4)	5509.4
(0,0,1)	409.3	412.4	(1,1,7)	5528.3
(0,1,0)	770.3	772.0	(1,0,9)	5569.3
(0,0,2)	815.7		(0,7,1)	5668.2	5682.0
(0,1,1)	1176.7	1181.4	(0,6,3)	5706.5
(0,0,3)	1219.5		(1,5,0)	5710.5	5717.8
(0,2,0)	1536.4	1540.7	(3,0,0)	5717.7
(0,1,2)	1580.4		(0,5,5)	5742.8
(0,0,4)	1620.7		(1,4,2)	5757.7
(0,2,1)	1939.7	1946.3	(0,4,7)	5775.7
(1,0,0)	1977.6	1976.2	(2,2,1)	5782.7
(0,1,3)	1981.3		(0,3,9)	5803.7
(0,0,5)	2019.3		(1,3,4)	5818.1
(0,3,0)	2296.3	2301.1	(0,2,11)	5825.5
(0,2,2)	2340.4		(0,1,13)	5841.9
(0,1,4)	2379.5		(2,1,3)	5846.3
(1,0,1)	2387.6	2386.7	(0,0,15)	5856.9
(0,0,6)	2415.3		(1,2,6)	5871.6
(0,3,1)	2696.4	2705.5	(2,0,5)	5908.4
(1,1,0)	2734.8	2733.2	(1,1,8)	5917.0
(0,2,3)	2738.3		(1,0,10)	5954.3
(0,1,5)	2775.2		(0,8,0)	6017.4	6031.9
(1,0,2)	2794.6		(0,7,2)	6053.0
(0,0,7)	2808.6		(0,6,4)	6088.9
(0,4,0)	3050.2	3058.2	(1,5,1)	6090.2
(0,3,2)	3094.0		(0,5,6)	6114.8
(0,2,4)	3133.6		(2,3,0)	6124.3
(1,1,1)	3142.2		(3,0,1)	6127.9
(0,1,6)	3168.3		(0,4,8)	6153.1
(1,0,3)	3198.9		(1,4,3)	6154.7
(0,0,8)	3199.0		(0,3,10)	6179.7
(0,4,1)	3447.0	3457.2	(2,2,2)	6183.3
(1,2,0)	3487.7	3485.1	(0,2,12)	6198.7
(0,3,3)	3489.0		(1,3,5)	6209.7
(0,2,5)	3526.3		(0,1,14)	6213.5
(1,1,2)	3546.5		(0,0,16)	6230.2
(0,1,7)	3558.8		(2,1,4)	6244.6
(0,0,9)	3586.6		(1,2,7)	6260.2
(1,0,4)	3600.7		(1,1,9)	6300.1
(0,5,0)	3798.7	3808.9	(2,0,6)	6307.4
(0,4,2)	3841.5		(1,0,11)	6336.5
(2,0,0)	3880.9	3881.4	(0,8,1)	6399.6
(0,3,4)	3881.4		(0,7,3)	6435.9
(1,2,1)	3893.8		(1,6,0)	6441.1	6449.8
(0,2,6)	3916.5		(3,1,0)	6444.6
(0,1,8)	3946.4		(0,6,5)	6471.3
(1,1,3)	3948.1		(2,3,1)	6485.0
(0,0,10)	3971.4		(0,5,7)	6503.3
(1,0,5)	3999.9		(1,5,2)	6516.2
(0,5,1)	4192.1	4202.9	(0,4,9)	6530.9
(0,4,3)	4233.3		(3,0,2)	6534.2
(1,3,0)	4234.5	4234.5	(1,4,4)	6546.1
(0,3,5)	4271.0		(0,3,11)	6552.8
(2,0,1)	4288.1		(0,2,13)	6569.5
(1,2,2)	4298.7		(2,2,3)	6581.6
(0,2,7)	4304.0		(0,1,15)	6584.2
(0,1,9)	4331.1		(1,3,6)	6598.5
(1,1,4)	4347.0		(0,0,17)	6607.9
(0,0,11)	4353.3		(2,1,5)	6639.7
(1,0,6)	4396.5		(1,2,8)	6646.9
(0,6,0)	4542.4	4557.8	(1,1,10)	6682.9
(0,5,2)	4583.4		(2,0,7)	6701.0
(2,1,0)	4622.1		(1,0,12)	6716.0
(0,4,4)	4622.9		(0,9,0)	6748.4
(1,3,1)	4639.7		(0,8,2)	6780.7
(0,3,6)	4658.2		(2,4,0)	6813.7
(0,2,8)	4688.8		(0,7,4)	6816.7
(1,2,3)	4689.3		(1,6,1)	6844.5
(2,0,2)	4703.9		(0,6,6)	6849.9
(0,1,10)	4712.9		(3,1,1)	6850.7
(0,0,12)	4732.6		(2,3,2)	6878.2
(1,1,5)	4743.4		(0,5,8)	6879.5
(1,0,7)	4790.4		(0,4,10)	6904.1
(0,6,1)	4932.4	4946.5	(1,5,3)	6915.1
(0,5,3)	4972.4		(0,3,12)	6923.2
(1,4,0)	4975.2	4979.2	(1,4,5)	6931.1
(0,4,5)	5009.6		(0,2,14)	6938.4
(2,1,1)	5025.1		(3,0,3)	6942.6
(0,3,7)	5042.9		(0,1,16)	6956.2
(1,3,2)	5043.4		(2,2,4)	6977.2
(0,2,9)	5070.6		(1,3,7)	6985.0
(1,2,4)	5086.3		(0,0,18)	6995.9
(0,1,11)	5091.9		(1,2,9)	7026.1
(2,0,3)	5107.7		(2,1,6)	7036.7
(0,0,13)	5109.4		(1,1,11)	7062.3
(1,1,6)	5137.2		(2,0,8)	7092.1
(1,0,8)	5181.3		(1,0,13)	7093.0
(0,7,0)	5282.0	5229.1	(0,9,1)	7126.0
(0,6,2)	5320.5		(0,8,3)	7160.2
(0,5,4)	5358.4		(3,2,0)	7166.8
(1,4,1)	5359.0		(1,7,0)	7167.4	7176.8
(2,2,0)	5380.0		(0,7,5)	7195.0
(0,4,6)	5394.0		(2,4,1)	7207.6
(2,1,2)	5423.5		(0,6,7)	7226.1
(0,3,8)	5424.7		(1,6,2)	7244.4
(1,3,3)	5445.8		(3,1,2)	7251.9
(0,2,10)	5449.5		(0,5,9)	7252.9
(0,1,12)	5468.1		(2,3,3)	7269.8
(1,2,5)	5480.3		(0,4,11)	7274.5
(0,0,14)	5483.9		(0,3,13)	7291.1