An Investigation of the Dispersion Forces in Weakly Bound Complexes Using Quantum Chemical and Multipole Expansion Methods
Wagner B. De Almeida*
Departamento de Química, ICEx, Universidade Federal de Minas Gerais, Campus Universitário, Pampulha, 31270-901 Belo Horizonte - MG, Brazil. * e-mail: wagner@netuno.qui.ufmg.br
Received: November 29, 2004 ]]> Published on the web: April 26, 2005
Abstract
In this article the role of dispersion forces for the stabilization of weakly bound molecular dimers is investigated using quantum mechanical ab initio methods and the Long-Range Multipole Expansion approach. The effect of the electron correlation on the molecular structure and binding energy is assessed. Attention is paid to the determination of the electrostatic and dispersion energies through the ab initio calculated electric dipole and quadrupole moments and dipole polarizabilities. The calculation of the dispersion coefficients C6, C8 and C10 for the interaction of axial symmetric monomers is discussed.
Keywords: dispersion forces, multipole expansion, dimers, ab initio, electron correlation
Resumo
Neste artigo a importância das forças de dispersão para a estabilização de dímeros moleculares fracamente ligados é investigada utilizando-se métodos quânticos ab initio de cálculo, além do tratamento pela Expansão de Multipolos para as forças de longo alcance. O efeito da correlação eletrônica na estrutura molecular e energias de ligação foram avaliados. Atenção é dada para a determinação das energias eletrostáticas e de dispersão através do cálculo ab initio de momentos de dipolo e quadrupolo elétricos e polarizabilidades. O cálculo dos coeficientes de dispersão C6, C8 e C10 para a interação entre monômeros com simetria axial é discutido.
DESCARGAR ARTÍCULO EN FORMATO PDF
]]>References
1. Discussion of the Faraday Society 1965, 40, issue dedicated to Intermolecular Forces. [ Links ]
2. Faraday Discussion of the Chemical Society 1982, 73, issue dedicated to van der Walls molecules. [ Links ]
3. Buckingham, A.D.; Fowler, P.W.; Hutson, J.M.; Chem. Rev. 1988, 88, 963. [ Links ]
4. Chem. Rev. 1994, 94, special issue on van der Waals molecules. [ Links ]
]]>5. Hirschfelder, J.O.; Curtiss, C.F.; Bird, R.B.; Molecular Theory of Gases and Liquids, John Wiley & Sons: New York, 1954. [ Links ]
6. Hobza, P.; Zahradník, R.; Studies in Physical and Theoretical Chemistry: Weak Intermolecular Interactions in Chemistry and Biology, Elsevier Scientific Publishing Co.: Amsterdam, 1980. [ Links ]
7. Maitland, G.C.; Rigby, M.; Smith, E.B.; Wakeham, W.A; Intermolecular Forces: Their Origin and Determination, Oxford University Press: Oxford, 1981. [ Links ]
8. Resende, S.M; De Almeida, W.B.; J. Chem. Phys. 1995, 102, 4184. [ Links ]
9. Resende, S.M; De Almeida, W.B.; Chem. Phys. 1996, 206, 1. [ Links ]
]]>10. Resende, S.M.; Pliego Jr., J.R. ; De Almeida, W.B.; J. Braz. Chem. Soc. 1997, 8, 555. [ Links ]
11. Buckingham, A.D.; Faraday Discuss. 1965, No. 40, 232. [ Links ]
12. Hartree, D. R.; Proc. Camb. Phil. Soc. 1928, 24, 328. [ Links ]
13. Fock, V. A.; Z Phys. 1930, 15, 126. [ Links ]
14. Levine, I.N.; Quantum Chemistry, Prentice Hall: New Jersey, 2000. [ Links ]
]]>15. Parr, R.G.; Yang, W.; Density Functional Theory of Atoms and Molecules, Oxford University Press,: New York, 1989. [ Links ]
17. Becke, A.D.; Phys. Rev. A 1988, 38, 3098. [ Links ]
18. Lee, C.; Yang, W.; Parr, R.G.; Phys. Rev. B 1988, 37, 785. [ Links ]
19. Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H.; Chem. Phys. Lett. 1989, 157, 200. [ Links ]
20. 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. [ Links ]
]]>21. Perdew, J.P. In Electronic Structure Of Solids '91; Ziesche, P.; Eschrig, H., eds., Akademie Verlag: Berlin, 1991, p. 11. [ Links ]
22. 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. [ Links ]
23. 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. [ Links ]
24. Perdew, J.P.; Burke, K.; Wang, Y.; Phys. Rev. B 1996, 54, 16533. [ Links ]
25. Mfller, C.; Plesset, M.S.; Phys. Rev. 1934, 46, 618. [ Links ]
]]>26. Szabo, A.; Ostlund, N.S.; Modern Quantum Chemistry, Introduction to Advanced Electronic Structure Theory, Dover Plublications, Inc.: New York, 1996. [ Links ]
27. Krishnan, R.; Binkley, J.S.; Seeger, R.; Pople, J.A.; J. Chem. Phys. 1980, 72, 650. [ Links ]
28. McLean, A.D.; Chandler, G.S.; J. Chem. Phys. 1980, 72, 5639. [ Links ]
29. Clark, T.; Chandrasekhar, J.; Spitznagel, G.W.; Schleyer, P.v.R.; J. Comp. Chem. 1983, 4, 294. [ Links ]
30. Frisch, M.J.; Pople, J.A.; Binkley, J.S.; J. Chem. Phys. 1984, 80, 3265. [ Links ]
]]>31. Binning Jr., R.C.; Curtiss, L.A.; J. Comput. Chem. 1990, 11, 1206. [ Links ]
32. McGrath, M.P.; Radom, L.; J. Chem. Phys. 1991, 94, 511. [ Links ]
33. Curtiss, L.A.; McGrath, M.P. ; Blandeau, J.-P.; Davis, N.E.; Binning Jr., R.C.; Radom, L.; J. Chem. Phys. 1995, 103, 6104. [ Links ]
34. Schlegel, H.B.; Frisch, M.J.; Int. J. Quantum Chem. 1995, 54, 83. [ Links ]
35. Woon, D.E.; Dunning Jr., T.H.; J. Chem. Phys. 1993, 98, 1358. [ Links ]
]]>36. Kendall, R.A.; Dunning Jr., T.H.; Harrison, R.J.; J. Chem. Phys. 1992, 96, 6796. [ Links ]
37. Dunning Jr., T.H.; J. Chem. Phys. 1989, 90, 1007. [ Links ]
38. Peterson, K.A.; Woon, D.E.; Dunning Jr., T.H.; J. Chem. Phys. 1994, 100, 7410. [ Links ]
39. Wilson, A.; van Mourik, T.; Dunning Jr., T.H.; J. Mol. Struct. (THEOCHEM) 1997, 388, 339. [ Links ]
40. Davidson, E.R.; Chem. Phys. Lett. 1996, 220, 514. [ Links ]
]]>41. Jansen, H.B.; Ros, P.; Chem. Phys. Lett. 1969, 3,140. [ Links ]
42. Boys, S.F.; Bernardi, F.; Molec. Phys. 1970, 19, 553. [ Links ]
43. van Duijneveldt, F.B.; van Duijneveldt-van de Rigdt, J.G.C.M.;van Lenthe, J.H.; Chem. Rev. 1994, 94, 1873. [ Links ]
44. 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. [ Links ]
45. Hinchliffe, A.; Munn, R.W.; Molecular Eletromagnetism, John Wiley & Sons: Chichester, 1985. [ Links ]
]]>46. Hinchliffe, A.; Ab Initio Determination of Molecular Properties, Adam Hilger: Bristol, 1987. [ Links ]
47. London, F.; Z. Phys. Chem. 1930, B11, 222. [ Links ]
48. Margenau, H.; J. Chem. Phys. 1938, 9, 896. [ Links ]
49. Hornig, J.F.; Hirschfelder, J.O.; J. Chem. Phys. 1952, 20, 1812. [ Links ].
50. 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, RevisionA.6, Gaussian, Inc.: Pittsburgh PA, 1998. [ Links ]
]]> 51. De Abreu, H.A.; Ph.D. Thesis, Universidade Federal de Minas Gerais, Belo Horizonte, 2004.52. Nascimento Jr., C.S.; Dos Santos, H.F.; De Almeida, W.B.; Chem. Phys. Lett. 2004, 397, 422. [ Links ]
53. Nascimento, Jr., C.S.; Anconi, C.P.A.; Dos Santos, H.F.; De Almeida, W.B.; J. Phys. Chem. A 2005, 109, 3209. [ Links ]
54. Dyke, T.R.; Muenter, J.S.; J. Chem.Phys. 1974, 60, 2929. [ Links ]
55. Dyke, T.R.; Mack, K.M.; Muenter, J.S.; J. Chem.Phys. 1977, 66, 498. [ Links ]
56. 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. [ Links ]
57. De Almeida, W.B.; Memoirs of Full Professorship Appointment, Universidade Federal de Minas Gerais, Belo Horizonte, 2004. [ Links ]
58. Dyke, T.R.; Muenter, J.S.; J. Chem.Phys. 1972, 57, 5011. [ Links ]
59. Legon, A.C.; Millen, D.J.; Faraday Discuss. 1982, 73, 128. [ Links ]
60. Buxton, L.W.; Campbell, E.J.; Flygare, W.H.; Chem. Phys. 1981, 56, 399. [ Links ]
61. 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. [ Links ]
62. De Almeida, W.B.; J. Braz. Chem. Soc. 1997, 8, 77. [ Links ]
63. Prichard, D.G.; Nandi, R.N.; Muenter, J.S.; J. Chem. Phys. 1989, 89, 115. [ Links ]
64. Ohshima, Y.; Matsumoto, Y.; Takami, M.; Kuchitsu, K.; Chem. Phys. Lett. 1988, 147, 1. [ Links ]
65. Fraser, G.T.; J. Chem. Phys. 1989, 90, 2097. [ Links ]
66. McKellar, A.R.W.; Welsh, H.L.; Can. J. Phys. 1974, 52, 1082. [ Links ]
67. Gordon, R.G.; Cashion, J.K.; J. Chem. Phys. 1966, 44, 1190. [ Links ]
68. Michels, A.; Goudeket, M.; Physica 1941, 8, 347. [ Links ]
69. Mason, E.A.; Rice, W.E.; J. Chem. Phys. 1954, 22, 522. [ Links ]
70. Farrar, J.M.; Lee, Y.T.; J. Chem. Phys. 1972, 57, 5492. [ Links ]
71. Lennard-Jones, J.E.; Proc. Roy. Soc. 1924, A106, pp. 441, 443. [ Links ]
72. Atkins, P.W.; Physical Chemistry, 4th ed.; Oxford University Press: Oxford, 1990. [ Links ]
73. McQuarrie, D.A.; Simon, J.D.; Physical Chemistry, A Molecular Approach, University Science Books: Sausalito, CA, 1997. [ Links ]
74. Weast, R.C.; Astle, M.J., eds.; Handbook of Chemistry and Physics, CRC Press, Inc.: Boca Raton, FL, 1981. [ Links ]
75. Townes, C.H.; Schawlow, A.L.; Microwave Spectroscopy, Dover Publications Inc.: New York, 1975. [ Links ]
76. Hinchliffe, A.; Computational Quantum Chemistry, Wiley: New York, 1988. [ Links ]
77. Chalasinski, G.; Szczesniak, M.M.; Chem. Rev. 1994, 94, 1723. [ Links ]
78. Jeziorski, B.; Moszynski, R.; Szalewicz, K.; Chem. Rev. 1994, 94, 1887. [ Links ]
79. See also: Hobza, P.; Zahradník, R.; Chem. Rev. 1988, 88, 871. [ Links ]
]]>