Methodological study of Becke3-LYP density functional adapted to the determination of accurate infrared signature for hydrogen-bonded complexes

Journal of Molecular Structure

Volumn 416, Issue 1-3, 1997, Pages 1-9

  Dkhissi, A ^a   Alikhani, M E ^a   Bouteiller, Y ^b  

^a SORBONNE UNIVERSITÉ   (France)

^b UNIVERSITÉ PARIS 13   (France)

Author keywords

Ammonia hydrogen fluoride complex; Density; Dimer; Fluoride; Functional; Hydrogen; Hydrogen bonded complexes; Theory

Indexed keywords

EID: 0030779717     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(97)00037-9     Document Type: Article

References (80)

1. D.R. Salahub, N. Russo (Eds.), Metal-Ligand Interactions: From Atoms, to Clusters, to Surfaces, NATP-ASI, Kluwer, Dordrecht, 1992.
2. D.P. Chong (Ed.), Recent advances in density functional methods part 1, in: Recent Advances in Computational Chemistry, Vol. 1, World Scientifc, Singapore, 1995.
3. I. Papai, A. St-Amant, D. Salahub, Surface Science 240 (1990) L604.
4. T. Ziegler, Chemistry Reviews 91 (1991) 651.
5. A. Goursot, I. Papai, D. Salahub, Journal of the American Chemistry Society 114 (1992) 7452.
6. I. Papai, A. Goursot, A. St-Amant, D. Salahub, Theoretica Chimica Acta 84 (1992) 560.
7. N. Russo, E. Silcilia, M. Toscano, Journal of Chemistry and Physics 97 (1992) 5031.
8. R. Fournier, Journal of Chemistry and Physics 98 (1993) 8041.
9. R. Fournier, Journal of Chemistry and Physics 99 (1993) 1801.
10. I. Papai, J. Ushio, D.R. Salahub, Surface Science 282 (1993) 262.
11. T.V. Russo, R.L. Martin, P.J. Hay, Journal of Chemistry and Physics 101 (1994) 7729.
12. F. Mele, N. Russo, M. Toscano, Surface Science 307-309 (1994) 113.
13. R. Fournier, Journal of Chemistry and Physics 102 (1995) 5396.
14. P. Pullumbi, Y. Bouteiller, Chemistry and Physics Letters 234 (1995) 107.
15. P. Pullumbi, Y. Bouteiller, J.P. Perchard, Journal of Chemistry and Physics 102 (1995) 5719.
16. M.E. Alikhani, Y. Hannachi, L. Manceron, Y. Bouteiller, Journal of Chemistry and Physics 103 (1995) 10128.
17. M.E. Alikhani, Y. Bouteiller, B. Silvi, Journal of Physics and Chemistry 0 (1997) 0. (in press).
18. D.C. Langreth, S.V. Vosko, Advanced Quantum Chemistry 21 (1990) 175.
19. D.C. Langreth, M.J. Mehl, Physics Reviews B28 (1983) 1809.
20. D.C. Langreth, J.P. Perdew, Physics Reviews B21 (1980) 5469.
21. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.A. Pederson, D.J. Singh, C. Fiolhais, Physics Reviews B46 (1992) 6671.
22. Z. Latajka, Y. Bouteiller, Journal of Chemistry and Physics 101 (1994) 9793.
23. Z. Latajka, Y. Bouteiller, S. Scheiner, Chemistry and Physics Letters 234 (1995) 159.
24. J.E. Del Bene, W.B. Person, K. Szczepaniak, Journal of Physics and Chemistry 99 (1995) 10705.
25. M. Quack, M.A. Suum, Theoretica Chimica Acta 93 (1996) 61.
26. F. Mele, T. Mineva, N. Russo, M. Toscano, Theoretica Chimica Acta 91 (1995) 169.
27. F. Sim, A. St-Amant, I. Papai, D.R. Salahub, Journal of the American Chemistry Society 114 (1992) 4391.
28. C. Mijoule, Z. Latajka, D. Borgis, Chemistry and Physics Letters 208 (1993) 364.
29. V. Barone, C. Adamo, Chemistry and Physics Letters 224 (1994) 432.
30. V. Barone, L. Orlandini, C. Adamo, Chemistry and Physics Letters 231 (1994) 295.
31. K. Kim, K.D. Jordan, Journal of Physics and Chemistry 98 (1994) 10089.
32. J.E. Combariza, N.R. Kestner, Journal of Physics and Chemistry 99 (1995) 2717.
33. N. Sanna, L. Schriver-Mazzuoli, A. Hallou, A. de Saxce, A. Schriver, Journal of Chemistry and Physics 103 (1995) 6930.
34. J.J. Novoa, C. Sosa, Journal of Physics and Chemistry 99 (1995) 15837.
35. S.S. Xantheas, Journal of Chemistry and Physics 102 (1995) 4505.
36. A. Nowek, J. Leszcynski, Chemistry and Physics 104 (1996) 1441.
37. Q. Zhao, J.B. Nicholas, Journal of Chemistry and Physics 104 (1996) 767.
38. W.G. Han, S. Suhai, Journal of Physics and Chemistry 100 (1996) 3942.
39. A. Stirling, I. Papai, J. Mink, D.K. Salahub, Journal of Chemistry and Physics 100 (1994) 2910.
40. Z. Latajka, Journal of Physics and Chemistry 0 (1997) 0. (submitted).
41. (a) A.D. Becke, Journal of Chemistry and Physics 98 (1993) 5648;
42. (b) A.D. Becke, Physics Reviews A38 (1988) 3098;
43. (c) A.D. Becke, Journal of Chemistry and Physics 104 (1996) 1040.
44. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Oritz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, C.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gorden, C. Gonzalez, J.A. Pople, Gaussian 94/DFT (Revision A.1), Gaussian Inc., Pittsburgh, PA, 1995.
45. (a) M.S. Gordon, Chemistry and Physics Letters 76 (1980) 163;
46. (b) R. Krishnan, J.S. Brinkley, R. Seeger, J.A. Pople, Journal of Chemistry and Physics 72 (1980) 650;
47. M.J. Frisch, J.A. Pople, J.S. Binkley, Journal of Chemistry and Physics 80 (1984) 3265.
48. B. Silvi, M. Allavena, Journal of Raman Spectroscopy 16 (1985) 7.
49. C. Lee, W. Yang, R.G. Parr, Physics Reviews B37 (1988) 785.
50. (a) J.P. Perdew, in: P. Zieche and H. Eschrig (Eds.), Electronic Structure of Solids;
51. (b) J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, Physics Reviews B46 (1992) 6671;
52. (c) J.P. Perdew, Y. Wang (unpublished).
53. (a) J.A. Pople, M. Head-Gordon, D.J. Fox, K. Raghavachari, L.A. Cutiss, Journal of Chemistry and Physics 90 (1989) 5622;
54. (b) L.A. Curtiss, C. Jones, G.W. Trucks, K. Raghavachari, J.A. Pople, Journal of Chemistry and Physics 93 (1990) 2537.
55. B.I. Lundqvist, Y. Andersson, H. Shao, S. Chan, D.C. Langreth, International Journal of Quantum Chemistry 56 (1995) 247.
56. M.M. Szczesniak, S. Scheiner, Journal of Chemistry and Physics 80 (1984) 1535.
57. M.M. Szczesniak, R.J. Brenstein, S.M. Cybulski, S. Scheiner, Journal of Physics and Chemistry 94 (1990) 1781.
58. Z. Latajka, Journal of Molecular Structures 251 (1991) 245.
59. Y. Bouteiller, Z. Latajka, H. Ratajczak, S. Scheiner, Journal of Chemistry and Physics 94 (1991) 2956.
60. F. Mulder, G.F. Thomas, W.J. Meath, Molecular Physics 41 (1980) 249.
61. (a) K.P. Huber, G. Herzberg, Molecular spectra and Molecular structure, Vol. 4, Van Nostrand Reinhold, New York, 1979;
62. (b) G. Herzberg, Molecular spectra and Molecular structure (Infrared and Raman spectra of polyatomic molecules), Van Nostrand Reinhold, New York, 1945.
63. E.A. Salter, H. Sekino, R.J. Barlett, Journal of Chemistry and Physics 87 (1987) 502.
64. G. Guelachvili, Optics and Communications 19 (1976) 150.
65. B.J. Howard, T.R. Dyke, W. Klemperer, Journal of Chemistry and Physics 81 (1984) 5417.
66. T.R. Dyke, B.J. Howard, W. Klemperer, Journal of Chemistry and Physics 56 (1972) 2442.
67. D.W. Michael, C.E. Dykstra, J.M. Lisy, Journal of Chemistry and Physics 81 (1984) 5998.
68. G.C. Hancock, D.G. Truhlar, C.E. Dykstra, Journal of Chemistry and Physics 88 (1988) 1786.
69. A.S. Pine, B.J. Howard, Journal of Chemistry and Physics 84 (1986) 590.
70. M.M. Szczensniak, P. Hobza, Z. Latajka, H. Ratajczak, K. Skoxmel, Journal of Physics and Chemistry 88 (1984) 5923.
71. E.J. Bohac, M.D. Marshall, R.E. Miller, Journal of Chemistry and Physics 96 (1992) 6681.
72. (a) L.A. Curtiss, D.J. Frurip, M. Blander, Journal of Chemistry and Physics 71 (1979) 2703;
73. (b) J.R. Reimers, R.O. Watts, M.L. Klein, Chemistry and Physics 64 (1982) 95.
74. A.S. Pine, W.J. Lafferty, B.J. Howard, Journal of Chemistry and Physics 81 (1984) 2939.
75. A.S. Pine, W.J. Lafferty, Journal of Chemistry and Physics 78 (1983) 2154.
76. M. Quack, M.A. Suhm, Journal of Chemistry and Physics 95 (1991) 28.
77. L. Andrews, S.R. Davis, R.D. Hunt, Molecular Physics 77 (1992) 993.
78. K. Von Puttkamer, M. Quack, Chemistry and Physics 139 (1989) 31.
79. L. Andrews, Faraday Discussions of the Chemistry Society 86 (1988) 37.
80. G.L. Johnson, L. Andrews, Journal of the American Chemistry Society 104 (1982) 3043.