The open-shell interaction of He with the B3II u(0+) state of Br2: An ab initio study and its comparison with a diatomics-in-molecule perturbation model

Journal of Chemical Physics

Volumn 120, Issue 5, 2004, Pages 2182-2192

  De Lara Castells, M P ^a   Buchachenko, A A ^a,b   Delgado Barrio, G ^a   Villarreal, P ^a  

^a INSTITUTO DE MATEMÁTICAS Y FÍSICA FUNDAMENTAL   (Spain)

^b MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

BROMINE COMPOUNDS; COMPLEXATION; DIMERS; ELECTRONIC STRUCTURE; ENERGY TRANSFER; HAMILTONIANS; HELIUM; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; MONOMERS; PERTURBATION TECHNIQUES; POLYNOMIALS; VAN DER WAALS FORCES;

EXCITED STATE; INTERMOLECULAR CORRELATION;

ELECTRON ENERGY LEVELS;

EID: 1442331122     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1636716     Document Type: Article

References (70)

1. G. Chałasiński and M. M. Szcześniak, Chem. Rev. 94, 1723 (1994).
2. G. Chałasiński and M. M. Szcześniak, Chem. Rev. 100, 4227 (2000).
3. F. O. Ellison, J. Am. Chem. Soc. 85, 3540 (1963).
4. J. C. Tully, in Semiempirical Methods of Electronic Structure Theory, Part A, edited by G. A. Segal (Plenum, New York, 1980), p. 199.
5. I. H. Gersonde and H. Gabriel, J. Chem. Phys. 98, 2094 (1993).
6. V. S. Batista and D. F. Coker, J. Chem. Phys. 105, 4033 (1996).
7. V. S. Batista and D. F. Coker, J. Chem. Phys. 106, 6923 (1997).
8. A. I. Krylov and R. B. Gerber, J. Chem. Phys. 106, 6574 (1997).
9. B. L. Grigorenko, A. V. Nemukhin, I. A. Topol, and S. K. Burt, J. Chem. Phys. 113, 2638 (2000).
10. M. Ovchinnikov and V. A. Apkarian, J. Chem. Phys. 110, 9842 (1999).
11. C. J. Margulis and D. F. Coker, J. Chem. Phys. 114, 6744 (2001).
12. D. H. Levy, Adv. Chem. Phys. 47, 323 (1981).
13. K. C. Janda, Adv. Chem. Phys. 60, 201 (1985).
14. A. Rohrbacher, N. Halberstadt, and K. C. Janda, Annu. Rev. Phys. Chem. 51, 405 (2000).
15. F. M. Tao and W. Klemperer, J. Chem. Phys. 97, 440 (1992).
16. A. Rohrbacher, J. Williams, and K. C. Janda, Phys. Chem. Chem. Phys. 1, 5263 (1999).
17. S. M. Cybulski and J. S. Holt, J. Chem. Phys. 110, 7745 (1999).
18. F. Y. Naumkin and F. R. W. McCourt, Mol. Phys. 96, 1043 (1999).
19. R. Prosmiti, C. Cunha, P. Villarreal, and G. Delgado-Barrio, J. Chem. Phys. 116, 9249 (2002).
20. C. Cunha, R. Prosmiti, P. Villarreal, and G. Delgado-Barrio, Mol. Phys. 100, 3231 (2002).
21. A. A. Buchachenko, R. Prosmiti, C. Cunha, G. Delgado-Barrio, and P. Villarreal, J. Chem. Phys. 117, 6117 (2002).
22. R. Prosmiti, C. Cunha, A. A. Buchachenko, G. Delgado-Barrio, and P. Villarreal, J. Chem. Phys. 117, 10019 (2002).
23. R. Prosmiti, P. Villarreal, and G. Delgado-Barrio, Chem. Phys. Lett. 359, 473 (2002).
24. F. Y. Naumkin and P. J. Knowles, J. Chem. Phys. 103, 3392 (1995).
25. F. Y. Naumkin, Chem. Phys. 226, 319 (1998).
26. B. L. Grigorenko, A. V. Nemukhin, A. A. Buchachenko, N. F. Stepanov, and S. Y. Umanskii, J. Chem. Phys. 106, 4575 (1997).
27. A. A. Buchachenko and N. F. Stepanov, J. Chem. Phys. 104, 9913 (1996).
28. A. A. Buchachenko, O. Roncero, and N. F. Stepanov, Russ. J. Chem. Phys. 74, S193 (2000), Suppl. 2.
29. A. A. Buchachenko, N. Halberstadt, B. Lepetit, and O. Roncero, Int. Rev. Phys. Chem. 22, 153 (2003).
30. A. A. Buchachenko and N. F. Stepanov, J. Chem. Phys. 106, 10134 (1997).
31. A. A. Buchachenko, T. González-Lezana, M. I. Hernández, M. P. de Lara-Castells, G. Delgado-Barrio, and P. Villarreal, Chem. Phys. Lett. 318, 578 (2000).
32. M. I. Hernandez, T. Gonzalez-Lezana, G. Delgado-Barrio, P. Villarreal, and A. A. Buchachenko, J. Chem. Phys. 113, 4620 (2000).
33. M. I. Hernández, T. González-Lezana, A. Buchachenko, R. Prosmiti, M. P. de Lara-Castells, G. Delgado-Barrio, and P. Villarreal, in Recent Research Developments in Chemical Physics (Transworld Research Network, Kerala, India, 2003), Vol. 4, p. 1.
34. O. Roncero, B. Lepetit, J. A. Beswick, N. Halberstadt, and A. A. Buchachenko, J. Chem. Phys. 115, 6961 (2001).
35. B. Lepetit, O. Roncero, A. A. Buchachenko, and N. Halberstadt, J. Chem. Phys. 116, 8367 (2002).
36. S. M. Cybulski, R. Burcl, G. Chałasiński, and M. M. Szcześnia, J. Chem. Phys. 103, 10116 (1995).
37. A. Rohrbacher, J. Williams, K. C. Janda, S. M. Cybulski, R. Burcl, M. M. Szcześniak, G. Chałasiński, and N. Halberstadt, J. Chem. Phys. 106, 2685 (1997).
38. J. Williams, A. Rohrbacher, J. Seong, N. Marianayagam, K. C. Janda, R. Burcl, M. M. Szcześniak, G. Chałasiński, S. M. Cybulski, and N. Halberstadt, J. Chem. Phys. 111, 997 (1999).
39. L. J. van de Burgt, J.-P. Nicolai, and M. C. Heaven, J. Chem. Phys. 81, 5514 (1984).
40. D. J. Jahn, S. G. Clement, and K. C. Janda, J. Chem. Phys. 101, 283 (1994).
41. D. G. Jahn, W. S. Barney, J. Cabalo, S. G. Clement, A. Rohrbacher, T. J. Slotterback, J. Williams, K. C. Janda, and N. Halberstadt, J. Chem. Phys. 104, 3501 (1996).
42. A. Rohrbacher, T. Ruchti, K. C. Janda, A. A. Buchachenko, M. I. Herńndez, T. González-Lezana, P. Villarreal, and G. Delgado-Barrio, J. Chem. Phys. 110, 256 (1999).
43. M. P. de Lara-Castells, R. V. Krems, A. A. Buchachenko, G. Delgado-Barrio, and P. Villarreal, J. Chem. Phys. 115, 10438 (2001).
44. R. J. Bartlett, in Modern Electrony Structure Theory, Part I, edited by D. R. Yarkony (World Scientific, Singapore, 1995), p. 1047.
45. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 159, 479 (1989).
46. R. D. Amos, A. Bernhardsson, A. Berning et al., MOLPRO, a package of ab initio programs designed by H.-J. Werner and P. J. Knowles, version 2002.1, 2002.
47. P. J. Knowles, C. Hampel, and H. J. Werner, J. Chem. Phys. 99, 5219 (1993).
48. P. J. Knowles, C. Hampel, and H. J. Werner, J. Chem. Phys. 112, 3106 (2000).
49. H. J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).
50. P. J. Knowles and H. J. Werner, Chem. Phys. Lett. 115, 259 (1985).
51. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
52. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
53. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
54. A. K. Wilson, T. van Mourik, and T. H. Dunning, Jr., J. Mol. Struct.: THEOCHEM 388, 339 (1996).
55. J. M. L. Martin and A. Sundermann, J. Chem. Phys. 114, 3408 (2001).
56. M. Dolg, U. Weding, H. Stoll, and H. Preuss, J. Phys. Chem. 86, 866 (1987).
57. F. M. Tao and Y. K. Pan, J. Chem. Phys. 97, 4989 (1992).
58. S. M. Cybulski and R. R. Toczylowski, J. Chem. Phys. 111, 10520 (1999).
59. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
60. H. B. Jansen and P. Ros, Chem. Phys. Lett. 3, 140 (1969).
61. A. A. Buchachenko and N. F. Stepanov, Chem. Phys. Lett. 261, 591 (1996).
62. N. Numerov, Publ. Obs. Central Astrophys. Russ. 2, 188 (1933).
63. R. Burcl, G. Chałasiński, G. Bukowski, and M. M. Szcześniak, J. Chem. Phys. 103, 1498 (1995).
64. H. Partridge and J. R. Stallcop, J. Chem. Phys. 115, 6471 (2001).
65. R. F. Barrow, T. C. Clark, J. A. Coxon, and K. K. Yee, J. Mol. Struct. 51, 428 (1974).
66. D. G. Jahn, S. G. Clement, and K. C. Janda, J. Chem. Phys. 101, 283 (1994).
67. J. A. Beswick and G. Delgado-Barrio, J. Chem. Phys. 73, 3653 (1980).
68. M. Aguado, P. Villarreal, G. Delgado-Barrio, P. Mareca, and J. A. Beswick, Chem. Phys. Lett. 102, 227 (1983).
69. G. Delgado-Barrio, P. Mareca, P. Villarreal, A. M. Cortina, and S. Miret-Artés, J. Chem. Phys. 84, 4268 (1986).
70. J. A. Beswick and G. Delgado-Barrio, in Structure and Dynamics of Non-Rigid Molecular Systems, edited by Y. G. Smeyers (Kluwer, Dordrecht, 1994).