Artículos de revistas
Computational Implementation Of The Model Charge-charge Flux-dipole Flux For Calculation And Analysis Of Infrared Intensities [implementação Computacional Do Modelo Carga-fluxo De Carga-fluxo De Dipolo Para Cálculo E Interpretação Das Intensidades Do Espectro Infravermelho]
Registro en:
Quimica Nova. , v. 31, n. 7, p. 1750 - 1754, 2008.
1004042
10.1590/S0100-40422008000700030
2-s2.0-57749086749
Autor
Gomes T.C.F.
Da Silva Jr. J.V.
Vidal L.N.
Vazquez P.A.M.
Bruns R.E.
Institución
Resumen
The first computational implementation that automates the procedures involved in the calculation of infrared intensities using the charge-charge flux-dipole flux model is presented. The atomic charges and dipoles from the Quantum Theory of Atoms in Molecules (QTAIM) model was programmed for Morphy98, Gaussian98 and Gaussian03 programs outputs, but for the ChelpG parameters only the Gaussian programs are supported. Results of illustrative but new calculations for the water, ammonia and methane molecules at the MP2/6-311++G(3d,3p) theoretical level, using the ChelpG and QTAIM/Morphy charges and dipoles are presented. These results showed excellent agreement with analytical results obtained directly at the MP2/6-311++G(3d,3p) level of theory. 31 7 1750 1754 Seidler, P., Kongsted, J., Christiansen, O., (2007) J. Phys. Chern. A, 111, p. 11205 (1963) lnfra-Red Spectroscopy and Molecular Structure, , ed, Elsevier Publishing Company: Amsterdam Frisch, M. J, Trucks, G, W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, Jr, J. A, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, KeiSehmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.H., Koseki, S., Montgomery, J.A., (1993) J. Comput. Chem, 14, p. 1347 http://www.kjemi.uio.no/software/dalton/dalton.html, Dalton, a molecular electronic structure program, Release 2.0 2005, see, acessada em Abril 2006Velde, G. T. Bickelhaupt, F. M. Baerends, E. J. Guerra, C. F. Gisbergen, S. .J. Snijders, J. G. Ziegler, T. J. Comput. Chem. 2001, 22, 931da Silva Jr., J.V., Haiduke, R.L.A., Bruns, R.E., (2006) J. Phys. Chem. A, 110, p. 4839 King, W.T., Mast, G.B., (1976) J. Phys. Chem, 80, p. 2521 Ferreira, M.M.C., (1990) J. Phys. Chem, 94, p. 3220 Choi, C.H., Kertesz, M., (1996) Chem. Phys. Lett, 263, p. 697 Mullikcn, R.S., (1955) J. Chem. Phys, 23, p. 1833 Mulliken, R.S., (1955) J. Chem. Phys, 23, p. 1841 Mulliken, R.S., (1962) J. Chem. Phys, 36, p. 3428 Ciolowski, J., (1989) J. Am. Chem. Soc, 111, p. 8333 Haiduke, R.L.A., Bruns, R.E., (2005) J. Phys. Chem. A, 109, p. 2680 Bader, R.F.W., Larouche, A., Gatti, C., Carroll, M.T., MacDougall, P.J., (1987) J. Chem. Phys, 87, p. 1142 Haiduke, R.L.A., de Oliveira, A.E., Bruns, R.E., (2004) J. Phys. Chem. A, 108, p. 6788 Bader, R.F.W., (1990) Atoms in Molecules: A Quantum Theory, , Claredon Press: Oxford Bader, R.F.W., (1985) Acc. Chem. Res, 18, p. 9 Faria, S.H.D., da Silva Jr., J.V., Haiduke, R.L.A., Vidal, L.N., Vazquez, P.A.M., Bruns, R.E., (2007) J. Phys. Chem. A, 111, p. 7870 Vidal, L.N., Vazquez, P.A.M., (2003) Quim. Nova, 26, p. 507 Vidal, L.N., Vazquez, P.A.M., (2005) Int. J. Quantum Chem, 103, p. 632 Breneman, C.M., Wiberg, K.B., (1990) J. Comput. Chem, 11, p. 361 Chirlian, L.E., Francl, M.M., (1987) J. Comput. Chem, 8, p. 894 Person, W.B., Newton, J.H., (1974) J. Chem. Phys, 61, p. 1040 Biarge, J.F., Morcillo, J., Herranz, J., (1961) Anales de la Real Sociedad Espanola de Fisica y Química, 57 A, p. 81 Hamming, R.W., (1986) Numerical Methods for Scientists and Engineers, , Dover Publications, Inc, New York (1998) MORPHY98, a program written by P. L. A. Popelier with a contribution from R. G. A. Bone, , UMIST, Manchester, England, EU Wilson Jr., E.B., Decius, J.C., Cross, P.C., (1980) Molecular Vibrations, The Theory of Infrared and Raman Vibrational Spectra, , Dover Publications, Inc, New York Shimanouchi, T., (2001) Molecular Vibrational Frequencies, Em NIST Chemistry WebBook, , http://webbook.nist.gov, NIST Standard Reference Database 69;, Gaithersburg MD, 20899, acessada em Abril Bishop, D.M., Cheung, L.M., (1982) J. Phys. Chem. Ref. Data, 11, p. 119 McKean, D.C., Schatz, P.N., (1956) J. Chem. Phys, 24, p. 316 Koops, T., Visser, T., Smit, W.M.A., (1983) J. Mol. Struct, 96, p. 203 Bodc, J.H.G., Smit, W.M.A., (1980) J. Phys. Chem, 84, p. 198 Saëki, S., Mizuno, S., Kondo, S., (1976) Spectrochim. Acta, Part A, 32, p. 403 Heicklen, J., (1961) Spectrochim. Acta, Part A, 17, p. 201