A model potential approach to charge resonance phenomena in aromatic cluster ions

Journal of Physical Chemistry A

Volumn 106, Issue 43, 2002, Pages 10326-10341

  Bouvier, Benjamin ^a   Brenner, Valérie ^a   Millié, Philippe ^a   Soudan, Jean Maïk ^a  

^a CEA SACLAY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

HOMOCLUSTER IONS; MOLECULAR ORBITALS;

AGGLOMERATION; BINDING ENERGY; CHARGE TRANSFER; CHEMICAL BONDS; ELECTRONIC PROPERTIES; HAMILTONIANS; IONIZATION; IONS; MOLECULAR STRUCTURE;

MOLECULAR DYNAMICS;

EID: 0037206775     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp025794d     Document Type: Article

References (80)

1. Hunter, C.A.; Sanders, J.K.M. J. Am. Chem. Soc. 1990, 112, 5525.
2. Cabarcos, O.M.; Weinheimer, C.J.; Lisy, J.M. J. Chem. Phys. 1998, 108, 5151.
3. Kim, K.S.; Iarakeshwar, P.; Lee, J.Y. Chem. Rev. 2000, 100, 4145.
4. Woon, D.E.; Dunning, T.H. J. Chem. Phys. 1994, 100, 2975.
5. Dunning, T.H. J. Phys. Chem. A 2000, 104, 9062.
6. Tsuzuki, S.; Uchimaru, T.; Tanabe, K. J. Mol. Struct. 1994, 307, 107.
7. Hobza, P.; Selzle, H.L.; Schlag, E.W. J. Am. Chem. Soc. 1994, 116, 3500.
8. Jaffe, R.L.; Smith, G.D. J. Chem. Phys. 1996, 105, 2780.
9. Meijer, E.J.; Sprik, M. J. Chem. Phys. 1996, 105, 8684.
10. Hobza, P.; Selzle, H.L.; Schlag, E.W. J. Phys. Chem. 1996, 100, 18790.
11. Braida, B.; Hiberty, P.C. J. Phys. Chem. A 2000, 104, 4618.
12. Braida, B.; Lauvergnat, D.; Hiberty, P.C. J. Chem. Phys. 2001, 115, 90.
13. Braida, B.; Hiberty, P.C.; Savin, A. J. Phys. Chem. A 1998, 102, 7872.
14. Smith, G.D.; Jaffe, R.L. J. Phys. Chem. 1996, 100, 9624.
15. White, R.P.; Niesse, J.A.; Mayne, H.R. J. Chem. Phys. 1998, 108, 2208.
16. Niesse, J.A.; Mayne, H.R. J. Phys. Chem. B 1997, 101, 9137.
17. Spirko, V.; Engvist, O.; Soldan, P.; Selzle, H.L.; Schlag, E.W.; Hobza, P. J. Chem. Phys. 1999, 111, 572.
18. Dang, L.X. J. Chem. Phys. 2000, 113, 266.
19. Jortner, J.; Bixon, M.; Langenbacher, T.; Michel-Beyerle, M.E. Proc. Natl. Acad. Sci. U.S.A. 1998, 95, 12759.
20. Voityuk, A.A.; Rosch, N.; Bixon, M.; Jortner, J. J. Phys. Chem. B 2000, 104, 9740.
21. Voityuk, A.A.; Jortner, J.; Bixon, M.; Rosch, N. J. Chem. Phys. 2001, 114, 5614.
22. Derepas, A.L.; Granucci, G.; Brenner, V.; Dognon, J.-P.; Millie, P. Phys. Chem. Chem. Phys. Submitted for publication.
23. Gresh, N. J. Comput. Chem. 1995, 16, 856.
24. Brenner, V. Thesis, Université Paris XI, 1993.
25. Brenner, V.; Millie, P. Z. Phys. D-At. Mol. Clusters 1994, 30, 327.
26. Derepas, A.L.; Soudan, J.M.; Brenner, V.; Millie, P. J. Comput. Chem. 2002, 23, 1013.
27. Claverie, P. Intermolecular Interactions: from Diatomics to Biopolymers; Wiley: New York, 1978.
28. Vigné-Maeder, F.; Claverie, P. J. Chem. Phys. 1988, 88, 4934.
29. Lefevre, R.J.W. Advances in Physical Organic Chemistry; Academic Press: New York, 1965; Vol. 3.
30. Calaminici, P.; Jug, K.; Koster, A.M.; Ingamells, V.E.; Papadopoulos, M.G. J. Chem. Phys. 2000, 112, 6301 and references therein.
31. Mulder, F.; Van Dijk, G.; Huiszoon, C. Mol. Phys. 1979, 38, 577.
32. Bouvier, B.; Brenner, V.; Millié, P.; Sondan, J.M. In preparation.
33. Kitaigorodski, A.I. Tetrahedron 1961, 14, 975.
34. Boys, S.F. Rev. Mod. Phys. 1960, 32, 296.
35. Garel, T.; Niel, J.C.; Orland, H.; Velikon, B.J. J. Chem. Phys. 1991, 88, 2473.
36. Poteau, R.; Spiegelman, F. J. Chem. Phys. 1993, 98, 6540.
37. Bertolus, M.; Brenner, V.; Millié, P.; Maillet, J.-B. Z. Phys. D - At. Mol. Clusters 1997, 39; 239.
38. Kirkpatrick, S.; Gellet, C.D.; Vecchi, M.P. Science 1983, 220, 671.
39. Kirkpatrick, S. J. Stat. Phys. 1984, 34, 975.
40. Press, W.H.; Flannery, B.P.; Teukolsky; S.A.; Vetterling, W.T. In Numerical Recipes (FORTRAN Version); Cambridge University Press: Cambridge, 1989; p 307.
41. Metropolis, N.; Rosenbluth, A.; Rosenbluth, M.; Teller, A.; Teller, E. J. Chem. Phys. 1953, 21, 1087.
42. Kumanova, M.D. Mol. Phys. 1972, 23, 407.
43. Dunning, T.H. J. Chem. Phys. 1989, 90, 1007.
44. Jaguar 4.1; Schrödinger, Inc.: Portland, OR, 1991-2001.
45. Krishnan, R.; Binkley, J.S.; Seeger, R.; Pople, J.A. J. Chem. Phys. 1980, 72, 650.
46. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Chi, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.G.; Chen, W.; Wong, M.W.; Andres, J.L.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian98; Gaussian, Inc.: Pittsburgh, PA, 1998.
47. Boys, S.F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
48. Dupuis, M.; Marquez, A.; Davidson, E.R. HONDO 95.3 from CHEM-Station; IBM Corporation: Kingston, NY, 1995.
49. Huron, B.; Malrieu, J.-P.; Rancurel, P. J. Chem. Phys. 1973, 58, 5745.
50. Cimiraglia, R. Int. J. Quantum Chem. 1996, 60, 167.
51. Hariharan, P.C.; Pople, J.A. Theor. Chim. Acta 1973, 28, 213.
52. Andersson, K.; Barysz, M.; Bernhardsson, A.; Blomberg, M.R.A.; Fleig, T.; Fülscher, M.P.; de Graaf, C.; Hess, B.A.; Karlström, G.; Lindh, R.; Malmqvist, P.-A.; Neogrady, P.; Olsen, J.; Roos, B.O.; Sadlej, A.J.; Schütz, M.; Schimmelpfennig, B.; Seijo, L.; Serrano-Andrés, L.; Siegbahn, P.E.M.; Stalring, J.; Thorsteinsson, T.; Veryazov, V.; Widmark, P.-O. Molcas, version 5.0; Lund University: Lund, Sweden, 2000.
53. Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S. In Handbook of Hel Photoelectron Spectra of Fundamental Organic Molecules; Press, J.S.S., Ed.; Halsted Press: New York, 1981; p 189.
54. Berg, J.O.; Parker, D.H.; El-Sayed, M.A. Chem. Phys. Lett. 1978, 56, 411.
55. Kuhn, W.F.; Lilly-Leister, D.; Kao, J.; Lilly, A.C. J. Mol. Struct. 1989, 212, 37.
56. Kao, J.; Eyerman, C.; Southwick, E.; Leister, D. J. Am. Chem. Soc. 1985, 107, 5323.
57. Almlöf, J.; Roos, B.; Wahlgren, U.; Johansen, H. J. Electron. Spectrosc. 1973, 2, 51.
58. Lindner, R.; Muller-Dethlefs, K.; Wedum, E.; Haber, K.; Grant, E.R. Science 1996, 271, 1698.
59. Arunan, E.; Gutowski, H.S. J. Chem. Phys. 1993, 98, 4294.
60. Schaeffer, M.W.; Maxton, P.M.; Felker, P.M. Chem. Phys. Lett. 1994, 224, 544.
61. Milosevich, S.A.; Saichek, K.; Hinchey, L.; England, W.B.; Kovacic, P. J. Am. Chem. Soc. 1983, 105, 1088.
62. Ohashi, K.; Nishi, N. J. Chem. Phys. 1991, 95, 4002.
63. Ohashi, K.; Nishi, N. J. Chem. Phys. 1993, 98, 390.
64. Hiraoka, K.; Fujimaki, S.; Aruga, K. J. Chem. Phys. 1991, 95, 8413.
65. Henson, B.F.; Venturo, V.A.; Hartland, G.V.; Felker, P.M. J. Chem. Phys. 1993, 98, 8361.
66. Van de Waal, B.W. Chem. Phys. Lett. 1986, 123, 69.
67. Schaeffer, M.W.; Kim, W.; Maxton, P.M.; Romascan, J.; Felker, P.M. Chem. Phys. Lett. 1995, 242, 632.
68. Wessel, J.E.; Syage, J.A. J. Phys. Chem. 1990, 94, 737.
69. Saigusa, H.; Sun, S.; Lim, E.C. J. Chem. Phys. 1992, 97, 9072.
70. Saigusa, H.; Sun, S.; Lim, E.C. J. Phys. Chem. 1992, 96, 2083.
71. Wyckoff, R.W.G. Crystal Structures; Interscience: New York, 1960.
72. Chakraborty, T.; Lim, E.C. J. Phys. Chem. 1993, 97, 11151.
73. Piuzzi, F.; Dimicoli, I.; Mons, M.; Millie, P.; Brenner, V.; Zhao, Q.; Soep, B.; Tramer, A. Chem. Phys. 2002, 275, 123.
74. Xiao, Y.; Williams, D.E. Chem. Phys. Lett. 1993, 215, 17.
75. Amarouche, M.; Durand, G.; Malrieu, J.-P. J. Chem. Phys. 1988, 88, 1010.
76. Grigorov, M.; Spiegelmann, F. Surf. Rev. Lett. 1996, 3, 211.
77. Krause, H.; Ernstberger, B.; Neusser, H.J. Chem. Phys. Lett. 1991, 184, 411.
78. Shinohara, H.; Nishi, N. J. Chem. Phys. 1989, 91, 6743.
79. Bouvier, B.; Gustavsson, T.; Markovitsi, D.; Millie, P. Chem. Phys. 2002, 275, 75.
80. Marguet, S.; Markovitsi, D.; Millie, P.; Sigal, H.; Kumar, S. J. Phys. Chem. B 1998, 102, 4697.