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RKR Potentials of 14N16O and 16OH Molecules in the Electronic Ground State

  • SPECTROSCOPY AND PHYSICS OF ATOMS AND MOLECULES
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Abstract

Dunham type parameters obtained from global processing of experimental vibrational–rotational and rotational transition frequencies of 14N16O and 16OH molecules are used for constructing RKR curves of potential energy. Pointwise defined potentials are approximated by expansions in the variable \({{z}_{S}} = (r - {{r}_{e}}){\text{/}}r\). Potential energy functions of the abovementioned molecules are calculated nonempirically using the Molpro software. The obtained results are compared with literature data.

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Funding

This work was supported by state-financed projects.

Author information

Authors and Affiliations

  1. Zuev Institute of Atmospheric Optics, Siberian Branch, Russian Academy of Sciences, 634055, Tomsk, Russia

    Yu. G. Borkov & O. N. Sulakshina

  2. Moscow State University, 119991, Moscow, Russia

    S. V. Kozlov

  3. Tyumen Industrial University, 625000, Tyumen, Russia

    T. I. Velichko

Authors
  1. Yu. G. Borkov
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  2. O. N. Sulakshina
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  3. S. V. Kozlov
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  4. T. I. Velichko
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Corresponding authors

Correspondence to Yu. G. Borkov, O. N. Sulakshina, S. V. Kozlov or T. I. Velichko.

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The authors declare that they have no conflicts of interest.

Additional information

Translated by A. Nikol’skii

Appendices

APPENDIX A

Potential energy function and spin-orbit splitting of vibrational levels of the 14N16O molecule

r, Å

Eν, cm–1

ξ/2, cm–1

r, Å

Eν, cm–1

ξ/2, cm–1

0.80

132 651.70

26.89

2.20

49 986.47

27.01

0.90

50 547.33

41.59

2.25

50 386.37

26.65

0.95

28 182.21

46.84

2.30

50 708.45

26.39

1.00

13 903.04

50.64

2.35

50 968.83

26.20

1.05

5478.20

53.33

2.40

51 180.45

26.06

1.10

1253.38

55.15

2.45

51 353.46

25.96

1.15

2.00

56.47

2.50

51 495.84

25.89

1.20

815.94

57.14

2.55

51 613.85

25.84

1.25

3025.04

57.44

2.60

51 712.33

25.80

1.30

6137.32

57.46

2.65

51 795.07

25.77

1.35

9793.70

57.17

2.70

51 865.06

25.75

1.40

13 733.63

56.62

2.75

51 924.65

25.74

1.45

17 768.58

55.81

2.80

51 975.72

25.72

1.50

21 762.07

54.68

2.85

52 019.77

25.72

1.55

25 614.58

53.19

2.90

52 057.98

25.71

1.60

29 252.68

51.27

2.95

52 091.38

25.71

1.65

32 621.90

48.90

3.00

52 120.73

25.70

1.70

35 682.67

46.12

3.20

52 209.24

25.70

1.75

38 409.16

43.03

3.40

52 268.01

25.70

1.80

40 790.24

39.87

3.60

52 307.52

25.71

1.85

42 830.47

36.88

3.80

52 332.39

25.71

1.90

44 549.00

34.27

4.00

52 346.76

25.71

1.95

45 975.87

32.12

4.20

52 354.58

25.72

2.00

47 146.93

30.43

4.40

52 358.79

25.72

2.05

48 099.47

29.15

4.60

52 361.16

25.72

2.10

48 869.25

28.20

4.80

52 362.63

25.72

2.15

49 488.79

27.51

5.00

52 363.64

25.72

APPENDIX B

Potential energy function and spin-orbit splitting of vibrational levels of the 16OH molecule

r, Å

Eν, cm–1

ξ/2, cm–1

r, Å

Eν, cm–1

ξ/2, cm–1

0.60

74 846.55

70.43

2.10

33 620.31

62.62

0.65

48 074.00

69.73

2.15

34 107.04

61.51

0.70

29 145.71

69.22

2.20

34 522.59

60.42

0.75

16 786.42

68.94

2.25

34 876.21

59.37

0.80

8764.58

68.77

2.30

35 176.43

58.39

0.85

3853.27

68.70

2.35

35 430.90

57.47

0.90

1174.35

68.70

2.40

35 646.38

56.65

0.95

93.56

68.76

2.45

35 828.78

55.89

1.00

150.65

68.96

2.50

35 983.18

55.21

1.05

1010.01

69.08

2.55

36 113.92

54.61

1.10

2410.09

69.64

2.60

36 224.69

54.08

1.15

4214.91

69.74

2.65

36 318.62

53.61

1.20

6242.42

69.84

2.70

36 398.34

53.21

1.25

8400.99

69.94

2.75

36 466.06

52.85

1.30

10 618.29

70.05

2.80

36 523.64

52.55

1.35

12 839.02

70.13

2.85

36 573.87

52.29

1.40

15 021.30

70.21

2.90

36 615.43

52.06

1.45

17 133.67

70.24

2.95

36 650.05

51.87

1.50

19 152.71

70.22

3.00

36 681.17

51.71

1.55

21 061.36

70.15

3.20

36 764.46

51.26

1.60

22 847.54

69.98

3.40

36 809.70

51.03

1.65

24 503.26

69.73

3.60

36 834.75

50.91

1.70

26 023.96

69.37

3.80

36 848.90

50.85

1.75

27 408.05

68.90

4.00

36 857.10

50.82

1.80

28 656.62

68.30

4.20

36 861.98

50.80

1.85

29 773.13

67.59

4.40

36 864.99

50.80

1.90

30 763.08

66.75

4.60

36 866.91

50.79

1.95

31 633.75

65.82

4.80

36 868.18

50.79

2.00

32 393.74

64.80

5.00

36 869.06

50.79

2.05

33 052.58

63.72

   

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Borkov, Y.G., Sulakshina, O.N., Kozlov, S.V. et al. RKR Potentials of 14N16O and 16OH Molecules in the Electronic Ground State. Opt. Spectrosc. 128, 1921–1926 (2020). https://doi.org/10.1134/S0030400X20120887

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