Comprehensive Ab initio calculation and simulation on the low-lying electronic states of TlX (X = F, Cl, Br, I, and At)

Journal of Computational Chemistry

Volumn 30, Issue 4, 2009, Pages 524-539

  Zou, Wenli ^a,b   Liu, Wenjian ^a,b  

^a PEKING UNIVERSITY   (China)

^b PEKING UNIVERSITY   (China)

Author keywords

CASPT3(CI); Potential energy curves; Spectroscopic constants; Spin orbit coupling; Uv vis absorption spectra

Indexed keywords

ABSORPTION SPECTROSCOPY; CALCULATIONS; ELECTROMAGNETIC WAVE ABSORPTION; ELECTRONIC DENSITY OF STATES; ELECTRONIC STATES; MOLECULAR PHYSICS; PERTURBATION TECHNIQUES; ULTRAVIOLET SPECTROSCOPY;

CASPT3(CI); POTENTIAL ENERGY CURVES; SPECTROSCOPIC CONSTANTS; SPIN-ORBIT COUPLINGS; UV-VIS ABSORPTION SPECTRA;

POTENTIAL ENERGY;

EID: 61949123339     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21080     Document Type: Article

References (70)

1. Leutz, H.; Schulz, G. Z Phys A: Hadrons and Nuclei 1966, 192, 299.
2. Howell, H. G.; Coulson, N. Proc Phys Soc 1941, 53, 706.
3. Rao, P. T.; Rao, J. V. R. Ind J Phys 1949, 23, 185.
4. Rao, P. T. Ind J Phys 1949, 23, 425.
5. Rao, P. T. Ind J Phys 1950, 24, 432.
6. Rao, J. V. R.; Rao, P. T. Ind J Phys 1955, 29, 20.
7. Barrow, R. F. Trans Faraday Soc 1960, 56, 952.
8. Davidovits, P.; Bellisio, J. A. J Chem Phys 1969, 50, 3560.
9. de Vries, M. S.; van Veen, N. J. A.; Baller, T.; de Vries, A. E. Chem Phys Lett 1980, 75, 27.
10. Hinds, E. A.; Sandars, P. G. H. Phys Rev A 1980, 21, 480.
11. van Veen, N. J. A.; de Vries, M. S.; Baller, T.; de Vries, A. E. Chem Phys 1981, 55, 371.
12. Schmiele, R.; Lüthy, W.; Gerber, T.; Henchoz, P. -D. J Mol Spectrosc 1982, 96, 378.
13. Baltayan, P.; Pebay-Peyroula, J. C.; Sadeghi, N. J Chem Phys 1983, 78.
14. Dätwyler, M.; Lüthy, W. Phys Lett A 1984, 104, 21.
15. Geohegan, D. B.; McCown, A. W.; Eden, J. G. J Chem Phys 1984, 81, 5336.
16. Wilkening, D. A.; Ramsey, N. F. Phys Rev A 1984, 29, 425.
17. Schnell, S.; Lüthy, W.; Weber, H. P. J Mol Spectrosc 1985, 109, 202.
18. Scott, D. A.; Piper, J. A. J Chem. Phys 1986, 84, 4299.
19. Stalder, M.; Lüthy, W. J Phys B: Atom Mol Phys 1986, 19, 1291.
20. Wolf, U.; Bender, D.; Schaefer, S. H.; Tiemann, E. Chem Phys 1986, 102, 175.
21. Lindner, J.; Bender, D.; Tiemann, E. Chem Phys 1986, 105, 435.
22. Hoeft, J.; Nair, K. P. R. Z Phys D: Atom Mol Clusters 1987, 5, 345.
23. Wolf, U.; Tiemann, E. Chem. Phys Lett 1987, 133, 116.
24. Tiemann, E. Mol. Phys 1988, 65, 359.
25. Kieckhäfer, J.; Knöckel, H.; Tiemann, E. Chem Phys Lett 1989, 160, 570.
26. Maki, A. G. J Mol. Spectrosc 1989, 137, 147.
27. Evseev, A. G.; Vasyutinskii, O. S. J Phys B: At Mol Opt Phys 1991, 24, L521.
28. gen Schröer, H. B.; Knöckel, H.; Tiemann, E. Mol Phys 1991, 73, 813.
29. Herrera, S. D.; Schlie, L. A.; Black, G. J Chem Phys 1992, 96, 1840.
30. Linder, J.; Tiemann, E. J Mol Spectrosc 1992, 155, 234.
31. Uehara, H.; Horiai, K.; Kerim, A.; Aota, N. Chem. Phys Lett 1992, 189 217.
32. Ogilvie, J. F.; Liao, S. C.; Uehara, H.; Horiai, K. Can J Phys 1994, 72, 930.
33. Melville, T. C.; Coxon, J. A. Spectrochim Acta A 2001, 57, 1171.
34. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
35. Sansonetti, J. E.; Martin, W. C.; Young, S. L. Handbook of Basic Atomic Spectroscopic Data, Version 1.1; National Institute of Standards and Technology: Gaithersburg, MD, 2004); available online at http://physics.nist.gov/Handbook.
36. Rosen, A.; Ellis, D. E. J Chem. Phys 1975, 62, 3039.
37. van Lenthe, E.; Snijders, J. G.; Baerends, E. J. J Chem. Phys 1996, 105, 6505.
38. Kobus, J.; Moncrieff, D.; Wilson, S. Phys Rev A 2000, 62, 062503.
39. Wang, F.; Hong, G.; Li, L. Chem. Phys Lett 2001, 263, 271.
40. Peterson, K. A. J Chem Phys 2003, 119, 11099.
41. Wang, F.; Li, L. J Comput Chem 2004, 25, 669.
42. Rakowitz, F.; Marian, C. M. Chem. Phys Lett 1997, 225, 223.
43. Chattopadhyay, A.; Das, K. K. J Phys Chem A 2004, 108, 7306.
44. Balasubramanian, K. J Chem Phys 1985, 82, 3741.
45. Li, Y.; Liebermann, H. P.; Hirsch, G.; Buenker, R. J. J Mol Spectrosc 1994, 165, 219.
46. Metz, B.; Schweizer, M.; Stoll, H.; Dolg, M.; Liu, W. Theor Chem Acc 2000, 104, 22.
47. Schwerdtfeger, P.; Heath, G. A.; Dolg, M.; Bennett, M. A. J Am Chem. Soc 1992, 114, 7518.
48. Schwerdtfeger, P.; Ischtwan, J. J Comput Chem 1993, 14, 913.
49. Parpia, R A. J Phys B: At Mol Opt Phys 1997, 30, 3983.
50. Quiney, H. M.; Laerdahl, J. K.; Fægri, K., Jr.; Saue, T. Phys Rev A 1998, 57, 920.
51. Moncrieff, D.; Kobus, J.; Wilson, S. Mol Phys 1998, 93, 713.
52. Fægri, K., Jr.; Saue, T. J Chem Phys 2001, 115, 2456.
53. Bae, C.; Choi, Y. J.; Lee, Y. S. Chem Phys Lett 2003, 375, 65.
54. Knowles, P. J.; Werner, H. -J. Theor Chim Acta 1992, 84, 95.
55. Werner, H.-J.; Knowles, P. J., Version 2006.2, with contributions from Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Knowles, P. J.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Werner, H.-J. see http://www.molpro.net.
56. Roos, B. O.; Andersson, K. Chem Phys Lett 1995, 245, 215.
57. Werner, H.-J. Mol Phys 1996, 89, 645.
58. Berning, A.; Schweizer, M.; Werner, H.-J.; Knowles, P. J.; Palmieri., P. Mol Phys 2000, 98, 1823.
59. Pacios, L. F.; Christiansen, P. A. J Chem Phys 1985, 82, 2664.
60. Peterson, K. A.; Figgen, D.; Goll, E.; Stoll, H.; Dolg, M. J Chem Phys 2003, 119, 11113.
61. Dunning, T. H., Jr. J Chem. Phys 1989, 90, 1007.
62. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J Chem Phys 1992, 96, 6769.
63. Woon, D. E.; Dunning, T. H., Jr. J Chem. Phys 1993, 98, 1358.
64. Kaufmann, K.; Baumeister, W.; Jungen, M.; J Phys B: At Mol. Opt Phys 1989, 22, 2223.
65. Le Roy, R. J.; LEVEL, Version 7.7. University of Waterloo, Chemical Physics Research Report No. CP-661, 2005; see the "Computer Programs" link at http://leroy.uwaterloo.ca.
66. Roos, B. O.; Malmqvist, P.-Å. Phys Chem. Chem Phys 2004, 6, 2919.
67. Zou, W.; Lin, M.; Yang, X.; Zhang, B. J Chem Phys 2003, 119, 3721.
68. Yang, X.; Lin, M.; Zou, W.; Zhang, B. J Phys B: At Mol Opt Phys 2003, 36, 4651.
69. Le Roy, R. J.; Kraemer, G. T.; BCONT, Version 2.2. Computer Program for Calculating Absorption Coefficients, Emission Intensities or (Golden Rule) Predissociation Rates, University of Waterloo, Chemical Physics Research Report No. CP-650R2, 2004; see the "Computer Programs" link at http://leroy.uwaterloo.ca.
70. Le Roy, R. J.; Kraemer, G. T.; Manzhos, S. J Chem Phys 2002, 117, 9353.