The low-lying electronic states of CrF and CrCl: Analysis of the a 6Σ+ → X 6Σ+ system of CrCl

Journal of Chemical Physics

Volumn 106, Issue 15, 1997, Pages 6231-6239

  Bencheikh, M ^a   Koivisto, R ^b   Launila, O ^b   Flament, J P ^a  

^a UNIVERSITÉ DES SCIENCES ET TECHNOLOGIES DE LILLE   (France)

^b STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0004763492     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473640     Document Type: Article

References (68)

1. A. J. Merer, Annu. Rev. Phys. Chem. 40, 407 (1989).
2. S. R. Langhoff and C. W. Bauschlicher, Jr., Annu. Rev. Phys. Chem. 39, 181 (1988).
3. D. R. Salahub and M. Zerner, The Challenge of d and f Electrons, Symposium Series (American Chemical Society, Washington, D.C., 1989), Vol. 394.
4. L. Szasz, Pseudopotential Theory of Atoms and Molecules (Wiley-Interscience, New York, 1985).
5. J. Labanowski and J. Andzelm, Theory and Applications of Density Functional Methods in Chemistry (Springer, New York, 1991).
6. A. D. Bacon and M. C. Zerner, Theor. Chim. Acta. 53, 21 (1979); M. Kotzian and N. Rösch, J. Mol. Spectrosc. 147, 346 (1991); M. Kotzian, N. Rösch, and M. C. Zerner, Theor. Chim. Acta 81, 201 (1992).
7. A. D. Bacon and M. C. Zerner, Theor. Chim. Acta. 53, 21 (1979); M. Kotzian and N. Rösch, J. Mol. Spectrosc. 147, 346 (1991); M. Kotzian, N. Rösch, and M. C. Zerner, Theor. Chim. Acta 81, 201 (1992).
8. A. D. Bacon and M. C. Zerner, Theor. Chim. Acta. 53, 21 (1979); M. Kotzian and N. Rösch, J. Mol. Spectrosc. 147, 346 (1991); M. Kotzian, N. Rösch, and M. C. Zerner, Theor. Chim. Acta 81, 201 (1992).
9. E. Broclawik and D. R. Salahub, Int. J. Quantum. Chem. Symp. 26, 393 (1992); Int. J. Quantum Chem. 52, 1017 (1994); D. P. Chong, Chem. Phys. Lett. 220, 102 (1994); M. J. Cohen and D. P. Chong, ibid. 234 , 405 (1995); E. Broclawik, Int. J. Quantum Chem. 56, 779 (1995); A. Goursot, J. P. Malrieu, and D. R. Salahub, Theor. Chim. Acta 91, 225 (1995); E. Broclawik, R. Yamauchi, A. Endou, M. Kubo, and A. Miyamoto, J. Chem. Phys. 104, 4098 (1996).
10. E. Broclawik and D. R. Salahub, Int. J. Quantum. Chem. Symp. 26, 393 (1992); Int. J. Quantum Chem. 52, 1017 (1994); D. P. Chong, Chem. Phys. Lett. 220, 102 (1994); M. J. Cohen and D. P. Chong, ibid. 234 , 405 (1995); E. Broclawik, Int. J. Quantum Chem. 56, 779 (1995); A. Goursot, J. P. Malrieu, and D. R. Salahub, Theor. Chim. Acta 91, 225 (1995); E. Broclawik, R. Yamauchi, A. Endou, M. Kubo, and A. Miyamoto, J. Chem. Phys. 104, 4098 (1996).
11. E. Broclawik and D. R. Salahub, Int. J. Quantum. Chem. Symp. 26, 393 (1992); Int. J. Quantum Chem. 52, 1017 (1994); D. P. Chong, Chem. Phys. Lett. 220, 102 (1994); M. J. Cohen and D. P. Chong, ibid. 234 , 405 (1995); E. Broclawik, Int. J. Quantum Chem. 56, 779 (1995); A. Goursot, J. P. Malrieu, and D. R. Salahub, Theor. Chim. Acta 91, 225 (1995); E. Broclawik, R. Yamauchi, A. Endou, M. Kubo, and A. Miyamoto, J. Chem. Phys. 104, 4098 (1996).
12. E. Broclawik and D. R. Salahub, Int. J. Quantum. Chem. Symp. 26, 393 (1992); Int. J. Quantum Chem. 52, 1017 (1994); D. P. Chong, Chem. Phys. Lett. 220, 102 (1994); M. J. Cohen and D. P. Chong, ibid. 234 , 405 (1995); E. Broclawik, Int. J. Quantum Chem. 56, 779 (1995); A. Goursot, J. P. Malrieu, and D. R. Salahub, Theor. Chim. Acta 91, 225 (1995); E. Broclawik, R. Yamauchi, A. Endou, M. Kubo, and A. Miyamoto, J. Chem. Phys. 104, 4098 (1996).
13. E. Broclawik and D. R. Salahub, Int. J. Quantum. Chem. Symp. 26, 393 (1992); Int. J. Quantum Chem. 52, 1017 (1994); D. P. Chong, Chem. Phys. Lett. 220, 102 (1994); M. J. Cohen and D. P. Chong, ibid. 234 , 405 (1995); E. Broclawik, Int. J. Quantum Chem. 56, 779 (1995); A. Goursot, J. P. Malrieu, and D. R. Salahub, Theor. Chim. Acta 91, 225 (1995); E. Broclawik, R. Yamauchi, A. Endou, M. Kubo, and A. Miyamoto, J. Chem. Phys. 104, 4098 (1996).
14. E. Broclawik and D. R. Salahub, Int. J. Quantum. Chem. Symp. 26, 393 (1992); Int. J. Quantum Chem. 52, 1017 (1994); D. P. Chong, Chem. Phys. Lett. 220, 102 (1994); M. J. Cohen and D. P. Chong, ibid. 234 , 405 (1995); E. Broclawik, Int. J. Quantum Chem. 56, 779 (1995); A. Goursot, J. P. Malrieu, and D. R. Salahub, Theor. Chim. Acta 91, 225 (1995); E. Broclawik, R. Yamauchi, A. Endou, M. Kubo, and A. Miyamoto, J. Chem. Phys. 104, 4098 (1996).
15. E. Broclawik and D. R. Salahub, Int. J. Quantum. Chem. Symp. 26, 393 (1992); Int. J. Quantum Chem. 52, 1017 (1994); D. P. Chong, Chem. Phys. Lett. 220, 102 (1994); M. J. Cohen and D. P. Chong, ibid. 234 , 405 (1995); E. Broclawik, Int. J. Quantum Chem. 56, 779 (1995); A. Goursot, J. P. Malrieu, and D. R. Salahub, Theor. Chim. Acta 91, 225 (1995); E. Broclawik, R. Yamauchi, A. Endou, M. Kubo, and A. Miyamoto, J. Chem. Phys. 104, 4098 (1996).
16. R. W. Field, Ber. Bunsenges Phys. Chem. 86, 771 (1982); M. Dulick, Ph.D. thesis, Massachusetts Institute of Technology, 1982.
17. R. W. Field, Ber. Bunsenges Phys. Chem. 86, 771 (1982); M. Dulick, Ph.D. thesis, Massachusetts Institute of Technology, 1982.
18. H. Schall, M. Dulick, and R. W. Field, J. Chem. Phys. 87, 2898 (1987); J. A. Gray, M. Li, T. Nelis, and R. W. Field, ibid. 95, 7164 (1991); L. A. Kaledin, C. Linton, T. E. Clarke, and R. W. Field, J. Mol. Spectrosc. 154, 417 (1992); T. D. Varberg, J. A. Gray, and R. W. Field, ibid. 156, 296 (1992); P. Carette, C. Dufour, and B. Pinchemel, ibid. 161, 323 (1993); L. A. Kaledin, J. C. Bloch, M. C. McCarthy, L. V. Gurvich, and R. W. Field, Mol. Phys. 83, 881 (1994); A. L. Kaledin, M. C. Heaven, R. W. Field, and L. A. Kaledin, J. Mol. Spectrosc. 179, 310 (1996).
19. H. Schall, M. Dulick, and R. W. Field, J. Chem. Phys. 87, 2898 (1987); J. A. Gray, M. Li, T. Nelis, and R. W. Field, ibid. 95, 7164 (1991); L. A. Kaledin, C. Linton, T. E. Clarke, and R. W. Field, J. Mol. Spectrosc. 154, 417 (1992); T. D. Varberg, J. A. Gray, and R. W. Field, ibid. 156, 296 (1992); P. Carette, C. Dufour, and B. Pinchemel, ibid. 161, 323 (1993); L. A. Kaledin, J. C. Bloch, M. C. McCarthy, L. V. Gurvich, and R. W. Field, Mol. Phys. 83, 881 (1994); A. L. Kaledin, M. C. Heaven, R. W. Field, and L. A. Kaledin, J. Mol. Spectrosc. 179, 310 (1996).
20. H. Schall, M. Dulick, and R. W. Field, J. Chem. Phys. 87, 2898 (1987); J. A. Gray, M. Li, T. Nelis, and R. W. Field, ibid. 95, 7164 (1991); L. A. Kaledin, C. Linton, T. E. Clarke, and R. W. Field, J. Mol. Spectrosc. 154, 417 (1992); T. D. Varberg, J. A. Gray, and R. W. Field, ibid. 156, 296 (1992); P. Carette, C. Dufour, and B. Pinchemel, ibid. 161, 323 (1993); L. A. Kaledin, J. C. Bloch, M. C. McCarthy, L. V. Gurvich, and R. W. Field, Mol. Phys. 83, 881 (1994); A. L. Kaledin, M. C. Heaven, R. W. Field, and L. A. Kaledin, J. Mol. Spectrosc. 179, 310 (1996).
21. H. Schall, M. Dulick, and R. W. Field, J. Chem. Phys. 87, 2898 (1987); J. A. Gray, M. Li, T. Nelis, and R. W. Field, ibid. 95, 7164 (1991); L. A. Kaledin, C. Linton, T. E. Clarke, and R. W. Field, J. Mol. Spectrosc. 154, 417 (1992); T. D. Varberg, J. A. Gray, and R. W. Field, ibid. 156, 296 (1992); P. Carette, C. Dufour, and B. Pinchemel, ibid. 161, 323 (1993); L. A. Kaledin, J. C. Bloch, M. C. McCarthy, L. V. Gurvich, and R. W. Field, Mol. Phys. 83, 881 (1994); A. L. Kaledin, M. C. Heaven, R. W. Field, and L. A. Kaledin, J. Mol. Spectrosc. 179, 310 (1996).
22. H. Schall, M. Dulick, and R. W. Field, J. Chem. Phys. 87, 2898 (1987); J. A. Gray, M. Li, T. Nelis, and R. W. Field, ibid. 95, 7164 (1991); L. A. Kaledin, C. Linton, T. E. Clarke, and R. W. Field, J. Mol. Spectrosc. 154, 417 (1992); T. D. Varberg, J. A. Gray, and R. W. Field, ibid. 156, 296 (1992); P. Carette, C. Dufour, and B. Pinchemel, ibid. 161, 323 (1993); L. A. Kaledin, J. C. Bloch, M. C. McCarthy, L. V. Gurvich, and R. W. Field, Mol. Phys. 83, 881 (1994); A. L. Kaledin, M. C. Heaven, R. W. Field, and L. A. Kaledin, J. Mol. Spectrosc. 179, 310 (1996).
23. H. Schall, M. Dulick, and R. W. Field, J. Chem. Phys. 87, 2898 (1987); J. A. Gray, M. Li, T. Nelis, and R. W. Field, ibid. 95, 7164 (1991); L. A. Kaledin, C. Linton, T. E. Clarke, and R. W. Field, J. Mol. Spectrosc. 154, 417 (1992); T. D. Varberg, J. A. Gray, and R. W. Field, ibid. 156, 296 (1992); P. Carette, C. Dufour, and B. Pinchemel, ibid. 161, 323 (1993); L. A. Kaledin, J. C. Bloch, M. C. McCarthy, L. V. Gurvich, and R. W. Field, Mol. Phys. 83, 881 (1994); A. L. Kaledin, M. C. Heaven, R. W. Field, and L. A. Kaledin, J. Mol. Spectrosc. 179, 310 (1996).
24. H. Schall, M. Dulick, and R. W. Field, J. Chem. Phys. 87, 2898 (1987); J. A. Gray, M. Li, T. Nelis, and R. W. Field, ibid. 95, 7164 (1991); L. A. Kaledin, C. Linton, T. E. Clarke, and R. W. Field, J. Mol. Spectrosc. 154, 417 (1992); T. D. Varberg, J. A. Gray, and R. W. Field, ibid. 156, 296 (1992); P. Carette, C. Dufour, and B. Pinchemel, ibid. 161, 323 (1993); L. A. Kaledin, J. C. Bloch, M. C. McCarthy, L. V. Gurvich, and R. W. Field, Mol. Phys. 83, 881 (1994); A. L. Kaledin, M. C. Heaven, R. W. Field, and L. A. Kaledin, J. Mol. Spectrosc. 179, 310 (1996).
25. J. Schamps, M. Bencheikh, J-C. Barthelat, and R. W. Field, J. Chem. Phys. 103, 8004 (1995).
26. K. D. Coulson and C. R. Claydon, Adv. High Temp. Chem. 1, 43 (1967).
27. (a) O. Launila, J. Mol. Spectrosc. 169, 373 (1995);
28. (b) R. Koivisto, S. Wallin, and O. Launila, ibid. 172, 464 (1995);
29. (c) S. Wallin, R. Koivisto, and O. Launila, J. Chem. Phys. 105, 388 (1996).
30. G. Herzberg, Molecular Spectra and Molecular Structure. I. Spectra of Diatomic Molecules (Van Nostrand, New York, 1950), p. 374.
31. S. G. Wang and W. H. E. Schwarz, J. Phys. Chem. 99, 11 687 (1995).
32. (a) C. Moore, Atomic Energy Levels (CNBS 467, Washington, D.C., 1952), Vol. II;
33. (b) H. Hotop and W. C. Lineberger, J. Phys. Chem. Ref. Data 4, 539 (1975).
34. V. Kaufman and B. Edlén, J. Phys. Chem. Ref. Data 3, 827 (1974).
35. + system of CrCl. Order by PAPS number and journal reference from Americal Institute of Physics, Physics Auxiliary Publication Service, Carolyn Gehlbach, 500 Sunnyside Boulevard, Woodbury, New York 11797-2999. Fax: 516-576-2223; e-mail paps@aip.org. The price is $1.50 for each microfiche (98 pages) or $5.00 for photocopies of up to 30 pages, and $0.15 for each additional page over 30 pages. Airmail additional. Make checks payable to the American Institute of Physics.
36. (a) T. Oike, T. Okabayashi, and M. Tanimoto, Astrophys. J. 445, L67 (1995);
37. (b) T. Okabayashi and M. Tanimoto J. Chem. Phys. 105, 7421 (1996).
38. J. M. Brown, E. A. Colbourn, J. K. G. Watson, and F. D. Wayne, J. Mol. Spectrosc. 74, 294 (1979).
39. V. R. Rao and K. R. Rao, Ind. J. Phys. 23, 508 (1949).
40. O. Launila and J. Jonsson, J. Mol. Spectrosc. 168, 1 (1994); 168, 483 (1994).
41. O. Launila and J. Jonsson, J. Mol. Spectrosc. 168, 1 (1994); 168, 483 (1994).
42. C. Yamada, E. A. Cohen, M. Fujitake, and E. Hirota, J. Chem. Phys. 92, 2146 (1990); S. Takano, S. Yamamoto, and S. Saito, ibid. 94, 3355 (1990).
43. C. Yamada, E. A. Cohen, M. Fujitake, and E. Hirota, J. Chem. Phys. 92, 2146 (1990); S. Takano, S. Yamamoto, and S. Saito, ibid. 94, 3355 (1990).
44. A. St-Amant and D. R. Salahub, Chem. Phys. Lett. 169, 387 (1990); A. St-Amant, Ph.D. thesis, University of Montreal, 1991.
45. A. St-Amant and D. R. Salahub, Chem. Phys. Lett. 169, 387 (1990); A. St-Amant, Ph.D. thesis, University of Montreal, 1991.
46. J. P. Perdew, Phys. Rev. B 33, 8822 (1986); A. D. Becke, Phys. Rev. A 38, 3098 (1988).
47. J. P. Perdew, Phys. Rev. B 33, 8822 (1986); A. D. Becke, Phys. Rev. A 38, 3098 (1988).
48. J. G. Harrison, J. Chem. Phys. 79, 2265 (1983).
49. D. Dai and K. Balasubramanian, J. Mol. Spectrosc. 161, 455 (1993).
50. J. Raftery, P. R. Scott, and W. G. Richards, J. Phys. B 5, 1293 (1972); P. R. Scott, J. Raftery, and W. G. Richards, ibid. 6, 881 (1973).
51. J. Raftery, P. R. Scott, and W. G. Richards, J. Phys. B 5, 1293 (1972); P. R. Scott, J. Raftery, and W. G. Richards, ibid. 6, 881 (1973).
52. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980); D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980); C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988); B. Miehlich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett. 194, 32 (1992).
53. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980); D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980); C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988); B. Miehlich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett. 194, 32 (1992).
54. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980); D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980); C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988); B. Miehlich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett. 194, 32 (1992).
55. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980); D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980); C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988); B. Miehlich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett. 194, 32 (1992).
56. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1980).
57. P. Bündgen, B. Engels, and S. D. Peyerimhoff, Chem. Phys. Lett. 176, 407 (1991).
58. E. G. Bakalbassis, M. A. D. Stiakaki, A. C. Tsipis, and C. A. Tsipis, Chem. Phys. 205, 389 (1996).
59. C. W. Bauschlicher, Jr. and S. R. Langhoff, J. Chem. Phys. 85, 5936 (1987).
60. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand-Reinhold, New York, 1979).
61. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
62. S. R. Langhoff, C. W. Bauschlicher, Jr., and H. Partridge, J. Chem. Phys. 84, 1667 (1986); 89, 396 (1988).
63. S. R. Langhoff, C. W. Bauschlicher, Jr., and H. Partridge, J. Chem. Phys. 84, 1667 (1986); 89, 396 (1988).
64. L. G. M. Pettersson, C. W. Bauschlicher, Jr., S. R. Langhoff, and H. Partridge, J. Chem. Phys. 87, 481 (1987).
65. E. M. Spain and M. D. Morse, J. Chem. Phys. 97, 4641 (1992).
66. J. C. Slater, Quantum Theory of Atomic Structure. II (McGraw-Hill, New York, 1960).
67. E. Clementi and C. Roetti, At. Data Nucl. Data Tables 14, 177 (1974).
68. R. Holbrook, L. A. Kaledin, and J. A. Kunc, Phys. Rev. E 47, 1285 (1993).