Ab initio calculation of electronic transition moments for singlet excited states of the H2 molecule

Journal of Molecular Spectroscopy

Volumn 217, Issue 2, 2003, Pages 162-172

  Spielfiedel, Annie ^a  

^a OBSERVATOIRE DE PARIS   (France)

Author keywords

Ab initio calculations; Balmer ; Electronic dipole transition moment; H2 molecule

Indexed keywords

ASYMPTOTIC STABILITY; CALCULATIONS; ELECTRON TRANSITIONS; GROUND STATE; MAGNETIC MOMENTS; MOLECULES; POTENTIAL ENERGY;

AB INITIO CALCULATIONS; ADIABATIC POTENTIAL ENERGIES; ELECTRONIC DIPOLE TRANSITION MOMENT; ELECTRONIC TRANSITION MOMENTS; HYDROGEN MOLECULES; RYBERG TRANSITIONS; SINGLET EXCITED STATES;

HYDROGEN;

EID: 0037306477     PISSN: 00222852     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2852(02)00043-7     Document Type: Article

References (53)

1. H.M. James, A.S. Coolidge, Phys. Rev. 55 (1938) 184.
2. A. Dalgarno, G. Herzberg, T.L. Stephens, Astrophys. J. 162 (1970) L49.
3. T.L. Stephens, A. Dalgarno, JQRST 12 (1972) 569.
4. H. Abgrall, E. Roueff, X. Liu, D.E. Shemansky, Astrophys. J. 481 (1997) 557.
5. E.P. Nelan, G. Wegner, Astrophys. J. 289 (1985) L31.
6. D. Koester, E.-M. Weiderman, K.T. Zeidler, G. Vauclair, Astron. Astrophys. 142 (1985) L5.
7. D. Koester, N.F. Allard, G. Vauclair, Astron. Astrophys. 291 (1994) L9.
8. N.F. Allard, J.F. Kielkopf, N. Feautrier, Astron. Astrophys. 330 (1998) 782.
9. N.F. Allard, I. Drira, M. Gerbaldi, J.F. Kielkopf, A. Spielfiedel, Astron. Astrophys. 335 (1998) 1124.
10. J.F. Kielkopf, N.F. Allard, Phys. Rev. A 58 (1998) 4416.
11. N.F. Allard, J.F. Kielkopf, I. Drira, P. Schmelcher, Eur. Phys. J. D 12 (2000) 263.
12. L. Wolniewicz, J. Chem. Phys. 99 (1993) 1851.
13. L. Wolniewicz, K. Dressler, J. Chem. Phys. 100 (1994) 444.
14. L. Wolniewicz, Chem. Phys. Lett. 233 (1995) 644.
15. K. Dressler, L. Wolniewicz, Ber. Bunsengen Phys. Chem. 99 (1995) 246.
16. L. Wolniewicz, J. Mol. Spectrosc. 169 (1995) 329.
17. L. Wolniewicz, J. Mol. Spectrosc. 174 (1995) 132.
18. L. Wolniewicz, J. Chem. Phys. 108 (1998) 1499.
19. E. Reinhold, W. Hogervorst, W. Ubachs, L. Wolniewicz, Phys. Rev. A 60 (1999) 1258.
20. T. Detmer, P. Schmelcher, L.S. Cederbaum, J. Chem. Phys. 109 (1998) 9694.
21. I. Drira, J. Mol. Spectrosc. 198 (1999) 52.
22. J. Rothenberg, E.R. Davidson, J. Chem. Phys. 44 (1966) 730.
23. J.-Y. Roncin, F. Launay, J. Phys. Chem. Ref. Data Monograph No. 4, Atlas of the Vacuum Ultraviolet Emission Spectrum of Molecular Hydrogen, 1994.
24. E. Reinhold, W. Hogervorst, W. Ubachs, Phys. Rev. Lett. 78 (1997) 2543.
25. A. de Lange, W. Hogervorst, W. Ubachs, L. Wolniewicz, Phys. Rev. Lett. 86 (2001) 2988.
26. J. Rothenberg, E.R. Davidson, J. Mol. Spectrosc. 22 (1967) 1.
27. A.L. Ford, J.C. Browne, E.J. Shipsey, P. DeVries, J. Chem. Phys. 63 (1975) 362.
28. K. Dressler, L. Wolniewicz, J. Chem. Phys. 82 (1985) 4720.
29. C.W. Bauschlicher Jr., S.R. Langhoff, Theor. Chim. Acta 79 (1991) 93.
30. S. Branchett, J. Tennyson, J. Phys. B 25 (1992) 2017.
31. K. Dressler, L. Wolniewicz, Can. J. Phys. 62 (1984) 1706.
32. L. Wolniewicz, J. Mol. Spectrosc. 180 (1996) 398.
33. MOLPRO is a package of ab initio programs written by H.-J. Werner and P.J. Knowles, R.D. Amos, A. Bernhardsson, A. Berning, P. Celani, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, T. Korona, R. Lindh, A.W. Lloyd, S.J. McNicholas, F.R. Manby, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, G. Rauhut, M. Schütz, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, University of Birmingham, UK, http://www.tc.bham.ac.uk/molpro
34. (a) T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007
35. (b) R.A. Kendall, T.H. Dunning Jr., R.J. Harrison, J. Chem. Phys. 96 (1992) 6796
36. (c) D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 98 (1993) 1358
37. (d) D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 100 (1994) 2975.
38. P.J. Knowles, H.-J. Werner, Chem. Phys. Lett. 115 (1985) 259.
39. H.-J. Werner, P.J. Knowles, J. Chem. Phys. 82 (1985) 5053.
40. P.J. Knowles, H.-J. Werner, Chem. Phys. Lett. 145 (1988) 514.
41. H.-J. Werner, P.J. Knowles, J. Chem. Phys. 89 (1988) 5803.
42. P.J. Knowles, H.-J. Werner, Theor. Chim. Acta 84 (1992) 95.
43. J.O. Hirschfelder, W.J. Meath, Intermolecular forces, Advances in Chemical Physics XII (1967) 3.
44. T.L. Stephens, A. Dalgarno, Mol. Phys. 28 (1974) 1049.
45. C.L. Pekeris, Phys. Rev. 126 (1962) 1470.
46. (a) B. Numerov, Publs. observatoire central astrophs. Russ. 2 (1933) 188
47. (a) J.W. Cooley, Math. Comput. 15 (1961) 363.
48. K.P. Huber, G. Herzberg, Molecular Spectra and Molecular Structure, IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Company, Princeton, NJ, New York, 1979.
49. J.T. Hougen, Natl. Bur. Std. Monogr. 115 (1970).
50. M. Larsson, Astron. Astrophys. 128 (1983) 291.
51. L. Wolniewicz, K. Dressler, J. Mol. Spectrosc. 67 (1977) 416.
52. (a) R.S. Mulliken, J. Am. Chem. Soc. 88 (1966) 1849
53. (b) Included in the MOLPRO package [33], the Mulliken population analysis program analyses the density matrix into its contributions from s, p, d, f basis functions on each atom. In this work, the analysis was applied to the MRCI density matrix.