Table 4 Potential energies, bound-state energy eigenvalues and experimental Rydberg–Klein–Rees (RKR) data for the KBr (X 1Σ+) molecule.

From: Bound-state energy spectrum and thermochemical functions of the deformed Schiöberg oscillator

n

r (Å)78

U (cm−1)

Energy (cm−1)

rmin

rmax

Umin

Umax

MRCI78

En

0

2.859

3.021

99.71

96.39

103.06

98.18

1

2.807

3.088

294.60

290.04

298.75

293.48

2

2.773

3.173

488.59

649.16

492.58

487.48

3

2.746

3.178

685.14

673.56

685.27

680.21

4

2.724

3.216

875.81

869.08

876.24

871.65

5

2.705

3.250

1064.28

1057.81

1066.02

1061.83

6

2.688

3.282

1252.86

1245.86

1254.26

1250.75

7

2.672

3.313

1448.60

1436.50

1441.10

1438.41

8

2.645

3.370

1821.87

1805.52

1810.71

1624.83

9

2.633

3.398

2006.21

1994.22

1993.58

1810.01

10

2.622

3.425

2185.72

2180.08

2174.95

1993.96

11

2.611

3.451

2375.72

2362.24

2354.85

2176.69

12

2.601

3.477

2557.89

2547.13

2533.63

2358.20

13

2.592

3.502

2729.79

2727.15

2710.84

2538.51

14

2.582

3.527

2929.93

2909.06

2886.78

2717.61

15

2.574

3.511

3097.19

2792.43

3061.56

2895.52

16

2.566

3.575

3270.99

3262.68

3234.79

3072.25

17

2.558

3.599

3451.52

3441.20

3406.84

3247.80

18

2.551

3.623

3615.15

3620.58

3577.72

3422.17

19

2.543

3.646

3808.81

3793.13

3747.11

3595.39

20

2.537

3.669

3958.83

3966.17

3915.33

3767.44

21

2.530

3.692

4139.15

4139.55

4082.43

3938.34

22

2.523

3.715

4325.31

4313.14

4248.08

4108.10

23

2.517

3.788

4489.64

4864.20

4412.56

4276.73

24

2.511

3.760

4658.46

4652.95

4575.96

4444.22

25

2.505

3.782

4831.86

4818.95

4738.01

4610.59

26

2.499

3.805

5009.96

4992.29

4898.82

4775.84

27

2.491

3.827

5254.88

5157.81

5058.60

4939.99

28

2.489

3.849

5317.47

5322.97

5217.14

5103.03

29

2.484

3.871

5476.37

5487.70

5374.41

5264.97

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