Solution of the Rovibrational Schrödinger Equation of a Molecule Using the Volterra Integral Equation
Table 3
The eigenvalues , the rotational constants , and the centrifugal distortion constants ,, of the pure vibrational levels of the ab initio potential of the electronic state of ZnBr molecule.
v
× 102 cm−1
× 108 cm−1
× 1014 cm−1
× 1019 cm−1
0
73.93a
4.45103
1.61218
0.91241
0.14521
1
221.79
4.44744
1.63363
0.90472
0.19051
2
368.99
4.44350
1.66127
0.92463
0.05234
3
515.45
4.43935
1.67943
0.87615
0.27340
4
661.24
4.43481
1.70614
1.00984
0.15840
5
806.32
4.43028
1.71652
0.84228
0.29044
6
950.77
4.42537
1.73609
0.94056
0.11801
7
1094.61
4.42030
1.75034
0.11996
0.47912
8
1237.82
4.41370
1.78434
0.05349
0.84506
9
1380.27
4.40576
1.79032
0.59008
1.70130
10
1522.02
4.39775
1.73959
2.38350
2.47151
11
1663.35
4.39179
1.74384
0.88805
5.98681
12
1804.32
4.38529
1.88228
0.62346
2.15342
13
1944.46
4.37762
1.95563
3.05568
8.56892
14
2083.65
4.37184
1.86765
0.65588
4.32335
15
2222.28
4.36596
1.88941
2.90845
0.21492
16
2360.26
4.35694
1.90747
1.64760
0.79699
17
2497.54
4.34855
1.87664
320136
8.65452
18
2634.29
4.34149
1.96854
0.20066
4.88072
19
2770.33
4.33340
2.00230
1.64988
6.52090
20
2905.64
4.32574
1.95889
0.24895
5.04669
21
3040.34
4.31742
1.98347
0.26314
1.24147
22
3174.38
4.30858
2.00303
2.70697
1.67678
23
3307.78
4.30041
2.03418
0.91178
1.17857
24
3440.52
4.29194
2.06118
1.10390
3.42636
25
3572.59
4.28340
2.05726
0.54873
1.82649
26
3704.00
4.27461
2.07284
0.96785
1.25401
27
3834.77
4.26566
2.09089
1.58438
0.12407
28
3964.89
4.25677
2.10901
0.80808
1.31828
29
4094.36
4.24767
2.11876
1.04840
0.30910
30
4223.18
4.23849
2.12936
0.86572
0.05289
31
4351.37
4.22914
2.13889
1.08629
0.85910
32
4478.92
4.21971
2.15187
1.10438
0.34952
33
4605.84
4.21019
2.16476
0.78563
0.70987
34
4732.14
4.20049
2.17260
0.99447
1.02375
35
4857.80
4.19069
2.18507
1.11534
0.64514
36
4982.85
4.18081
2.19293
0.94266
0.49012
37
5107.27
4.17082
2.20322
1.05993
0.17041
38
5231.08
4.16074
2.21393
0.94721
1.19382
39
5354.28
4.1505
2.22180
0.97556
1.04020
40
5476.87
4.14026
2.23134
1.12858
0.13659
41
5598.85
4.12991
2.24135
0.94846
0.81640
42
5720.22
4.11945
2.24801
1.01250
0.74932
43
5840.99
4.10891
2.25680
1.06147
0.53996
44
5961.17
4.09830
2.26532
0.88668
0.28173
45
6080.74
4.08758
2.27180
1.09059
0.75800
46
6199.73
4.07680
2.28052
1.12210
0.61602
47
6318.12
4.06596
2.28691
0.91408
0.02149
48
6435.92
4.05503
2.29364
1.02652
0.71959
49
6553.13
4.04403
2.30155
1.04383
.25215
50
6669.76
4.03296
2.30781
0.95909
0.10453
51
6785.81
4.02183
2.31237
1.14847
0.87011
52
6901.28
4.01063
2.32080
1.05833
0.81187
53
7016.17
3.99938
2.32662
0.95641
0.09161
54
7130.49
3.98806
2.33122
1.13254
0.51320
55
7244.23
3.97669
2.33750
1.03295
0.81658
56
7357.41
3.96527
2.34305
0.93553
0.06755
57
7470.02
3.95378
2.34775
1.09995
0.66094
58
7582.06
3.94225
2.35311
1.13554
0.84554
59
7693.54
3.93068
2.35746
0.95176
0.06318
60
7804.46
3.91905
2.36103
1.09731
0.78457
61
7914.82
3.90737
2.36686
1.11190
0.93709
62
8024.62
3.89566
2.37097
0.90113
0.83185
63
8133.87
3.88389
2.37344
0.99341
0.85369
64
8242.57
3.87209
2.37792
1.14385
0.17720
65
8350.73
3.86026
2.38109
0.98947
0.70085
Data published in [17] calculated by the present software.
