An investigation of the dispersion forces in weakly bound complexes using quantum chemical and multipole expansion methods

Journal of the Brazilian Chemical Society

Volumn 16, Issue 3 A, 2005, Pages 345-361

  De Almeida, Wagner B ^a  

^a Department of Chemistry   (Brazil)

Author keywords

Ab initio; Dimers; Dispersion forces; Electron correlation; Multipole expansion

Indexed keywords

EID: 23744462674     PISSN: 01035053     EISSN: None     Source Type: Journal    
DOI: 10.1590/S0103-50532005000300008     Document Type: Article

References (78)

1. Discussion of the Faraday Society 1965, 40, issue dedicated to Intermolecular Forces.
2. Faraday Discussion of the Chemical Society 1982, 73, issue dedicated to van der Walls molecules.
3. Buckingham, A.D.; Fowler, P.W.; Hutson, J.M.; Chem. Rev. 1988, 88, 963.
4. Chem. Rev. 1994, 94, special issue on van der Waals molecules.
5. Hirschfelder, J.O.; Curtiss, C.F.; Bird, R.B.; Molecular Theory of Gases and Liquids, John Wiley & Sons: New York, 1954.
6. Hobza, P.; Zahradník, R.; Studies in Physical and Theoretical Chemistry: Weak Intermolecular Interactions in Chemistry and Biology, Elsevier Scientific Publishing Co.: Amsterdam, 1980.
7. Maitland, G.C.; Rigby, M.; Smith, E.B.; Wakeham, W.A; Intermolecular Forces: Their Origin and Determination, Oxford University Press: Oxford, 1981.
8. Resende, S.M; De Almeida, W.B.; J. Chem. Phys. 1995, 102, 4184.
9. Resende, S.M; De Almeida, W.B.; Chem. Phys. 1996, 206, 1.
10. Resende, S.M.; Pliego Jr., J.R. ; De Almeida, W.B.; J. Braz. Chem. Soc. 1997, 8, 555.
11. Buckingham, A.D.; Faraday Discuss. 1965, No. 40, 232.
12. Hartree, D. R.; Proc. Camb. Phil. Soc. 1928, 24, 328.
13. Fock, V. A.; Z. Phys. 1930, 15, 126.
14. Levine, I.N.; Quantum Chemistry, Prentice Hall: New Jersey, 2000.
15. Parr, R.G.; Yang, W.; Density Functional Theory of Atoms and Molecules, Oxford University Press,: New York, 1989.
16. Becke, A.D.; Phys. Rev. A 1988, 38, 3098.
17. Lee, C.; Yang, W.; Parr, R.G.; Phys. Rev. B 1988, 37, 785.
18. Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H.; Chem. Phys. Lett. 1989, 157, 200.
19. Burke, K.; Perdew, J.P.; Wang, Y. In Electronic Density Functional Theory: Recent Progress and New Directions; Dobson, J.F.; Vignale, G.;Das, M.P., eds., Plenum:New York, 1998.
20. Perdew, J.P. In Electronic Structure Of Solids '91; Ziesche, P.; Eschrig, H., eds., Akademie Verlag: Berlin, 1991, p. 11.
21. Perdew, J.P.; Chevary, J.A.; Vosko, S.H.; Jackson, K.A.; Pederson, M.R.; Singh, D.J.; Fiolhais, C.; Phys. Rev. B 1992, 46, 6671.
22. Perdew, J.P.; Chevary, J.A.; Vosko, S.H.; Jackson, K.A.; Pederson, M.R.; Singh, D.J.; Fiolhais, C.; Phys. Rev. B 1993, 48, 4978.
23. Perdew, J.P.; Burke, K.; Wang, Y.; Phys. Rev. B 1996, 54, 16533.
24. Mfller, C.; Plesset, M.S.; Phys. Rev. 1934, 46, 618.
25. Szabo, A.; Ostlund, N.S.; Modern Quantum Chemistry, Introduction to Advanced Electronic Structure Theory, Dover Plublications, Inc.: New York, 1996.
26. Krishnan, R.; Binkley, J.S.; Seeger, R.; Pople, J.A.; J. Chem. Phys. 1980, 72, 650.
27. McLean, A.D.; Chandler, G.S.; J. Chem. Phys. 1980, 72, 5639.
28. Clark, T.; Chandrasekhar, J.; Spitznagel, G.W.; Schleyer, P.v.R.; J. Comp. Chem. 1983, 4, 294.
29. Frisch, M.J.; Pople, J.A.; Binkley, J.S.; J. Chem. Phys. 1984, 80, 3265.
30. Binning Jr., R.C.; Curtiss, L.A.; J. Comput. Chem. 1990, 11, 1206.
31. McGrath, M.P.; Radom, L.; J. Chem. Phys. 1991, 94, 511.
32. Curtiss, L.A.; McGrath, M.P. ; Blandeau, J.-P.; Davis, N.E.; Binning Jr., R.C.; Radom, L.; J. Chem. Phys. 1995, 103, 6104.
33. Schlegel, H.B.; Frisch, M.J.; Int. J. Quantum Chem. 1995, 54, 83.
34. Woon, D.E.; Dunning Jr., T.H.; J. Chem. Phys. 1993, 98, 1358.
35. Kendall, R.A.; Dunning Jr., T.H.; Harrison, R.J.; J. Chem. Phys. 1992, 96, 6796.
36. Dunning Jr., T.H.; J. Chem. Phys. 1989, 90, 1007.
37. Peterson, K.A.; Woon, D.E.; Dunning Jr., T.H.; J. Chem. Phys. 1994, 100, 7410.
38. Wilson, A.; van Mourik, T.; Dunning Jr., T.H.; J. Mol. Struct. (THEOCHEM) 1997, 388, 339.
39. Davidson, E.R.; Chem. Phys. Lett. 1996, 220, 514.
40. Jansen, H.B.; Ros, P.; Chem. Phys. Lett. 1969, 3,140.
41. Boys, S.F.; Bernardi, F.; Molec. Phys. 1970, 19, 553.
42. van Duijneveldt, F.B.; van Duijneveldt-van de Rigdt, J.G.C.M.; van Lenthe, J.H.; Chem. Rev. 1994, 94, 1873.
43. Resende, S.M.; De Almeida, W.B.; van Duijneveldt van de Rijdt, J.G.C.M.; van Duijneveldt, F.B.; J. Chem. Phys. 2001, 115, 2476.
44. Hinchliffe, A.; Munn, R.W.; Molecular Eletromagnetism, John Wiley & Sons: Chichester, 1985.
45. Hinchliffe, A.; Ab Initio Determination of Molecular Properties, Adam Hilger: Bristol, 1987.
46. London, F.; Z. Phys. Chem. 1930, B11, 222.
47. Margenau, H.; J. Chem. Phys. 1938, 9, 896.
48. Hornig, J.F.; Hirschfelder, J.O.; J. Chem. Phys. 1952, 20, 1812.
49. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.;. Montgomery, Jr., 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.; Cui, 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. ; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.;. Pople, J. A; Gaussian 98, Revision A.6, Gaussian, Inc.: Pittsburgh PA, 1998.
50. De Abreu, H.A.; Ph.D. Thesis, Universidade Federal de Minas Gerais, Belo Horizonte, 2004.
51. Nascimento Jr., C.S.; Dos Santos, H.F.; De Almeida, W.B.; Chem. Phys. Lett. 2004, 397, 422.
52. Nascimento, Jr., C.S.; Anconi, C.P.A.; Dos Santos, H.F.; De Almeida, W.B.; J. Phys. Chem. A 2005, 109, 3209.
53. Dyke, T.R.; Muenter, J.S.; J. Chem.Phys. 1974, 60, 2929.
54. Dyke, T.R.; Mack, K.M.; Muenter, J.S.; J. Chem.Phys. 1977, 66, 498.
55. Bartlett, R.J.; Stanton, J.F.; In Reviews in Computational Chemistry, Aplications of Post-Hartree-Fock Methods; Lipkowitz, K.B.; Boyd, D.B., eds., VCH Publishers, Inc: New York, 1994, vol. 5, ch. 3.
56. De Almeida, W.B.; Memoirs of Full Professorship Appointment, Universidade Federal de Minas Gerais, Belo Horizonte, 2004.
57. Dyke, T.R.; Muenter, J.S.; J. Chem.Phys. 1972, 57, 5011.
58. Legon, A.C.; Millen, D.J.; Faraday Discuss. 1982, 73, 128.
59. Buxton, L.W.; Campbell, E.J.; Flygare, W.H.; Chem. Phys. 1981, 56, 399.
60. Fraser, G.T.; Suenram, R.D.; Lovas, F.J.; Pine, A.S.; Hougen, J.T; Lafferty, W.J.; Muenter, J.S.; J. Chem. Phys. 1988, 89, 6028.
61. De Almeida, W.B.; J. Braz. Chem. Soc. 1997, 8, 77.
62. Prichard, D.G.; Nandi, R.N.; Muenter, J.S.; J. Chem. Phys. 1989, 89, 115.
63. Ohshima, Y.; Matsumoto, Y.; Takami, M.; Kuchitsu, K.; Chem. Phys. Lett. 1988, 147, 1.
64. Fraser, G.T.; J. Chem. Phys. 1989, 90, 2097.
65. McKellar, A.R.W.; Welsh, H.L.; Can. J. Phys. 1974, 52, 1082.
66. Gordon, R.G.; Cashion, J.K.; J. Chem. Phys. 1966, 44, 1190.
67. Michels, A.; Goudeket, M.; Physica 1941, 8, 347.
68. Mason, E.A.; Rice, W.E.; J. Chem. Phys. 1954, 22, 522.
69. Farrar, J.M.; Lee, Y.T.; J. Chem. Phys. 1972, 57, 5492.
70. Lennard-Jones, J.E.; Proc. Roy. Soc. 1924, A106, pp. 441, 443.
71. th ed.; Oxford University Press: Oxford, 1990.
72. McQuarrie, D.A.; Simon, J.D.; Physical Chemistry, A Molecular Approach, University Science Books: Sausalito, CA, 1997.
73. Weast, R.C.; Astle, M.J., eds.; Handbook of Chemistry and Physics, CRC Press, Inc.: Boca Raton, FL, 1981.
74. Townes, C.H.; Schawlow, A.L.; Microwave Spectroscopy, Dover Publications Inc.: New York, 1975.
75. Hinchliffe, A.; Computational Quantum Chemistry, Wiley: New York, 1988.
76. Chalasinski, G.; Szczesniak, M.M.; Chem. Rev. 1994, 94, 1723.
77. Jeziorski, B.; Moszynski, R.; Szalewicz, K.; Chem. Rev. 1994, 94, 1887.
78. See also: Hobza, P.; Zahradník, R.; Chem. Rev. 1988, 88, 871.