Rare gas–dihalogen potential energy surfaces

Abstract

Even though the rare gas–halogen interactions have been among the most intensively studied intermolecular forces, it is only in the last few years that qualitatively correct potential energy surfaces have become available for the ground electronic states. Previously, spherical atom–atom potentials were commonly used, and these potentials could not account for the linear minima of the true surface. The two dimensional potentials for HeClF and NeCl₂, for example, are now known rather precisely except for regions far from the potential minima. The third dimension of these potentials, the dependence of the interaction with the rare gas atom as a function of the halogen bond length, still remains to be completely investigated. For ArI₂, even the qualitative aspects of the surface are still in considerable dispute. The interactions of the rare gas atoms with the B³Π₀ excited electronic states of the halogens have also been intensively studied. For these states, the spherical atom–atom potentials are much more accurate and produce agreement with much of the experimental data. However, the non-spherical terms in the potential and the effects of electronic non-adiabaticity are only now being quantitatively studied. For most other electronic states, very little quantitative work has been performed. This review gives a historical overview of this work, summarizes the current state of our understanding, and proposes avenues for further investigation.

References

1. S. S. Huang, C. R. Bieler, K. C. Janda, F.-M. Tao, W. Klemperer, P. Casavecchia, G. G. Volpi and N. Halberstadt, J. Chem. Phys., 1995, 102, 8846.
2. A. Rohrbacher, K. C. Janda, L. Beneventi, P. Casavecchia and G. G. Volpi, J. Phys. Chem. A, 1997, 101, 6528.
3. S. J. Harris, S. E. Novick, W. Klemperer and W. E. Falconer, J. Chem. Phys., 1974, 61, 193.
4. S. E. Novick, S. J. Harris, K. C. Janda and W. Klemperer, Can. J. Phys., 1975, 53, 2007.
5. R. E. Smalley, D. H. Levy and L. Wharton, J. Chem. Phys., 1976, 64, 3266.
6. R. E. Smalley, L. Wharton and D. H. Levy, J. Chem. Phys., 1978, 68, 671.
7. A. A. Buchachenko, A. Y. Baisogelov and N. F. Stepanov, J. Comput. Chem., 1996, 17, 919.
8. J. B. Davey, A. C. Legon and E. R. Waclawik, Chem. Phys. Lett., 1999, 306, 133.
9. Y. Xu, W. Jäger, I. Ozier and M. C. L. Gerry, J. Chem. Phys., 1993, 98, 3726.
10. J. J. Valentini and J. B. Cross, J. Chem. Phys., 1982, 77, 572.
11. A. E. Stevens Miller, C.-C. Chuang, H. C. Fu, K. J. Higgins and W. Klemperer, J. Chem. Phys., 1999, 111, 7844.
12. F.-M. Tao and W. Klemperer, J. Chem. Phys., 1992, 97, 440.
13. K. Higgins, F.-M. Tao and W. Klemperer, J. Chem. Phys., 1998, 109, 3048.
14. J. A. Blazy, B. M. DeKoven, T. D. Russel and D. H. Levy, J. Chem. Phys., 1980, 72, 2439.
15. M. L. Burcke and W. Klemperer, J. Chem. Phys., 1993, 98, 6642.
16. J. I. Cline, B. P. Reid, D. D. Evard, N. Sivakumar, N. Halberstadt and K. C. Janda, J. Chem. Phys., 1988, 89, 3535.
17. C. R. Bieler, K. E. Spence and K. C. Janda, J. Phys. Chem., 1991, 95, 5058.
18. J. A. Beswick and J. Jortner, Adv. Chem. Phys., 1981, 47, 363.
19. G. E. Ewing, J. Chem. Phys., 1979, 71, 3143.
20. N. Halberstadt, S. Serna, O. Roncero and K. C. Janda, J. Chem. Phys., 1992, 97, 341.
21. O. Roncero, P. Villarreal, G. Delgado-Barrio, N. Halberstadt and K. C. Janda, J. Chem. Phys., 1993, 99, 1035.
22. A. Bastida, B. Miguel, J. Zuniga, A. Requena, N. Halberstadt and K. C. Janda, J. Chem. Phys., 1999, 111, 4577.
23. R. N. Zare, Angular Momentum, Wiley, New York, 1988.
24. D. E. Brinza, C. M. Western, D. D. Evard, F. Thommen, B. A. Swartz and K. C. Janda, J. Chem. Phys., 1984, 88, 2004.
25. D. D. Evard, F. Thommen and K. C. Janda, J. Chem. Phys., 1986, 84, 3630.
26. D. D. Evard, F. Thommen, J. I. Cline and K. C. Janda, J. Phys. Chem., 1987, 91, 2508.
27. G. E. Ewing, Faraday Discuss. Chem. Soc., 1982, 73, 325.
28. L. J. van de Burgt, J.-P. Nicolai and M. C. Heaven, J. Chem. Phys., 1984, 81, 5514.
29. D. G. Jahn, S. G. Clement and K. C. Janda, J. Chem. Phys., 1994, 101, 283.
30. F. Thommen, D. D. Evard and K. C. Janda, J. Chem. Phys., 1985, 82, 5295.
31. J. I. Cline, D. D. Evard, F. Thommen and K. C. Janda, J. Chem. Phys., 1985, 84, 1165.
32. D. D. Evard, J. I. Cline and K. C. Janda, J. Chem. Phys., 1988, 88, 5433.
33. M. J. O'Loughlin, PhD Thesis, California Institute of Technology, Pasadena, California, 1985.
34. B. P. Reid, K. C. Janda and N. Halberstadt, J. Phys. Chem., 1988, 92, 587.
35. J. I. Cline, N. Sivakumar, D. D. Evard and K. C. Janda, J. Chem. Phys., 1987, 86, 1636.
36. D. D. Evard, PhD Thesis, California Institute of Technology, Pasadena, California, 1987.
37. N. Halberstadt, J. A. Beswick and K. C. Janda, J. Chem. Phys., 1987, 87, 3966.
38. D. E. Brinza, B. A. Swartz, C. M. Western and K. C. Janda, J. Chem. Phys., 1983, 79, 1541.
39. J. I. Cline, PhD Thesis, California Institute of Technology, Pasadena, California, 1988.
40. J. I. Cline, N. Sivakumar, D. D. Evard, C. R. Bieler, B. P. Reid, N. Halberstadt, S. R. Hair and K. C. Janda, J. Chem. Phys., 1989, 90, 2605.
41. L. Beneventi, P. Casavecchia and G. G. Volpi, in Dynamics of Polyatomic Van der Waals Complexes, ed. N. Halberstadt and K. C. Janda, Plenum Press, New York, 1990.
42. L. Beneventi, P. Casavecchia, G. G. Volpi, C. R. Bieler and K. C. Janda, J. Chem. Phys., 1993, 98, 178.
43. F. Y. Naumkin and P. J. Knowles, J. Chem. Phys., 1995, 103, 3392.
44. V. Aquilanti, D. Cappelletti, V. Lorent, E. Luzzatti and F. Pirani, J. Phys. Chem., 1993, 97, 2063.
45. F. Wang and F. R. W. McCourt, J. Chem. Phys., 1996, 104, 9304.
46. F. Y. Naumkin and F. R. W. McCourt, Chem. Phys. Lett., 1998, 292, 63.
47. M. Nejad-Sattari and T. A. Stephenson, J. Chem. Phys., 1996, 106, 5454.
48. T. A. Stephenson, J. Chem. Phys., 1992, 97, 6262.
49. R. L. Waterland, M. I. Lester and N. Halberstadt, J. Chem. Phys., 1990, 92, 4261.
50. M. C. R. Cockett, D. A. Beattie, R. J. Donovan and K. P. Lawley, Chem. Phys. Lett., 1996, 259, 554.
51. D. A. Beattie, M. C. R. Cockett, K. P. Lawley and R. J. Donovan, J. Chem. Soc., Faraday Trans., 1997, 93, 4245.
52. A. A. Buchachenko, N. F. Stepanov, G. Delgado-Barrio and P. Villarreal, J. Chem. Soc., Faraday Trans., 1998, 94, 2307.
53. J. Rubayo-Soneira, G. Delgano-Barrio and P. Villarreal, Chem. Phys. Lett., 1995, 243, 236.
54. J. Seong and H. Sun, Bull. Korean Chem. Soc., 1996, 17, 934.
55. J. Seong and H. Sun, Bull. Korean Chem. Soc., 1997, 19, 539.
56. J. Seong, H. Sun, M. A. Ratner, G. C. Schatz and R. B. Gerber, J. Phys. Chem. A, 1998, 102, 9345.
57. D. W. Schwenke and D. G. Truhlar, Chem. Phys. Lett., 1983, 98, 217.
58. D. M. Proserpio, R. Hoffmann and K. C. Janda, J. Am. Chem. Soc., 1991, 113, 7184.
59. N. R. Richardson and M. B. Hall, J. Phys. Chem., 1993, 97, 10952.
60. J. Sadlej, G. Chałasiński and M. M. Szczȩśniak, J. Mol. Struct. (Theochem.), 1994, 307, 187.
61. G. Chałasiński, M. Gutowski, M. M. Szczȩśniak, J. Sadlej and S. Scheiner, J. Chem. Phys., 1994, 101, 6800.
62. S. M. Cybulski, R. Burcl, G. Chałasiński and M. M. Szczcęśniak, J. Chem. Phys., 1995, 103, 10116.
63. F. Y. Naumkin and F. R. W. McCourt, Mol. Phys., 1999, 96, 1043.
64. A. Rohrbacher, J. Williams, K. C. Janda, S. M. Cybulski, R. Burcl, M. M. Szczȩśniak, G. Chałasiński and N. Halberstadt, J. Chem. Phys., 1997, 106, 2685.
65. J. Williams, A. Rohrbacher, D. Djahandideh, K. C. Janda, A. Jamka, F.-M. Tao and N. Halberstadt, Mol. Phys., 1997, 91, 573.
66. 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., 1996, 104, 3501.
67. J. Williams, PhD Thesis, University of California, Irvine, 1998.
68. C. F. Kunz, I. Burghardt and B. A. Hess, J. Chem. Phys., 1998, 109, 359.
69. F. Y. Naumkin and F. R. W. McCourt, Chem. Phys. Lett., 1998, 294, 71.
70. R. Burcl, R. V. Krems, A. A. Buchachenko, M. M. Szczȩśniak, G. Chałasiński and S. M. Cybulski, J. Chem. Phys., 1998, 109, 2144.
71. F. Y. Naumkin and F. R. W. McCourt, J. Chem. Phys., 1997, 107, 5702.
72. F. Y. Naumkin and F. R. W. McCourt, J. Chem. Phys., 1998, 108, 9301.
73. F. Y. Naumkin and F. R. W. McCourt, J. Chem. Phys., 1998, 109, 1271.
74. S. M. Cybulski and J. S. Holt, J. Chem. Phys., 1999, 110, 7745.
75. J. C. Tully, in Semiempirical Methods of Electronic Structure Calculation, Part A: Techniques, ed. G. A. Segal, Plenum Press, New York, 1977.
76. A. A. Buchachenko and N. F. Stepanov, J. Chem. Phys., 1996, 104, 9913.
77. B. L. Grigorenko, A. V. Nemukhin, A. A. Buchachenko, N. F. Stepanov and S. Y. Umanskii, J. Chem. Phys., 1997, 106, 4575.
78. A. A. Buchachenko and N. F. Stepanov, J. Chem. Phys., 1997, 106, 10134.
79. B. L. Grigorenko, A. V. Nemukhin and V. A. Apkarian, Chem. Phys., 1997, 219, 161.
80. A. A. Buchachenko and N. F. Stepanov, Proceedings of the SPIE, 1997, 3090, 52.
81. A. A. Buchachenko and N. F. Stepanov, Chem. Phys. Lett., 1997, 261, 591.
82. F. Y. Naumkin, Chem. Phys., 1999, 240, 79.
83. J. Williams, A. Rohrbacher, J. Seong, N. Marianayagam, K. C. Janda, R. Burcl, M. M. Szczȩśniak, G. Chałasiński, S. M. Cybulski and N. Halberstadt, J. Chem. Phys., 1999, 111, 997.
84. S. K. Gray and C. E. Wozny, J. Chem. Phys., 1991, 94, 2817.
85. K. C. Janda, O. Roncero and N. Halberstadt, J. Chem. Phys., 1996, 105, 5830.
86. K. C. Janda, D. Djahanddideh, O. Roncero and N. Halberstadt, Chem. Phys., 1998, 239, 177.
87. O. Roncero and S. K. Gray, J. Chem. Phys., 1996, 104, 4999.
88. E. M. Goldfield and S. K. Gray, J. Chem. Soc., Faraday Trans., 1997, 93, 909.
89. E. M. Goldfield and S. K. Gray, Chem. Phys. Lett., 1997, 276, 1.
90. A. Bastida, J. Zuniga, A. Requena and N. Halberstadt, Chem. Phys., 1999, 240, 229.
91. A. Bastida, J. Zuniga, A. Requena and I. Sola, Chem. Phys. Lett., 1997, 280, 185.
92. O. Roncero, N. Halberstadt and J. A. Beswick, Chem. Phys. Lett., 1994, 226, 82.
93. O. Roncero, N. Halberstadt and J. A. Beswick, J. Chem. Phys., 1996, 104, 7554.
94. A. J. Conley, J. A. Y. Fang and C. C. Martens, Chem. Phys. Lett., 1997, 272, 103.
95. C. Meier, V. Engel and J. A. Beswick, Chem. Phys. Lett., 1998, 287, 487.
96. S. K. Gray, Chem. Phys. Lett., 1998, 287, 487.
97. S. K. Gray, J. Chem. Soc., Faraday Discuss., 1994, 97, 143.
98. T. González-Lezana, M. I. Hernández, G. Delgado-Barrio, A. A. Buchachenko and P. Villarreal, J. Chem. Phys., 1996, 105, 7454.
99. A. A. Buchachenko, T. González-Lezana, M. I. Hernández, G. Delgado-Barrio and P. Villarreal, Chem. Phys. Lett., 1997, 269, 448.
100. T. González-Lezana, M. I. Hernández, G. Delgado-Barrio and P. Villarreal, J. Chem. Phys., 1997, 106, 3216.
101. T. González-Lezana, M. I. Hernández, G. Delgado-Barrio and P. Villarreal, J. Mol. Struct. (Theochem), 1998, 433, 107.
102. A. Rohrbacher, T. Ruchti, K. C. Janda, A. A. Buchachenko, M. I. Hernández, T. Gonzáles-Lezana, P. Villarreal and G. Delgado-Barrio, J. Chem. Phys., 1999, 110, 256.