Artículos de revistas
Frequency Dependent Raman Scattering Activities Of Beh2, Mgh2, Cah2, Srh2, And H2o, H 2s, H2se, H2te, Evaluated By The Ab Initio Relativistic Four Component Method Dirac-hartree-fock
Registro en:
Chemical Physics. , v. 321, n. 01/02/15, p. 209 - 214, 2006.
3010104
10.1016/j.chemphys.2005.08.014
2-s2.0-30644468479
Autor
Vidal L.N.
Vazquez P.A.M.
Institución
Resumen
The dynamic Raman scattering activities and the molecular polarizabilities of hydrogen compounds from Groups 2 and 16, computed using the linear response theory based on the Dirac-Coulomb Hamiltonian, are presented in this paper. The all-electrons Dirac-Hartree-Fock results obtained were then compared with Hartree-Fock data to assess the differences between the dynamic polarizabilities and the scattering activities of these systems. As the atomic number of the central atom increased, we could observe the differences between the results of these two models. Only very few differences were observed between the absolute values of the polarizabilities of both of the models. However, for the scattering activity, HF and DHF values can differ up to 9.4% when the strongest Raman scatterings of the heaviest compounds are concerned. © 2005 Elsevier B.V. All rights reserved. 321 01/02/15 209 214 Placzek, G., (1959) The Rayleigh and Raman Scattering, , United States Atomic Energy Commision, Lawrence Radiation Laboratory, University of California, Livermore, California, UCRL Translation No. 526 (L), Physics Olsen, J., Jorgensen, P., (1985) J. Chem. Phys., 82, p. 3235 Jorgensen, P., Jensen, H.J.A., (1988) J. Chem. Phys., 89, p. 3654 Pecul, M., Rizzo, A., (2002) J. Chem. Phys., 116, p. 1259 Pecul, M., Coriani, S., (2002) Chem. Phys. Lett., 355, p. 327 Neugebauer, J., Reiher, M., Hess, B.A., (2002) J. Chem. Phys., 117, p. 8623 Vidal, L.N., Vazquez, P.A.M., (2003) Quim. Nova, 26, p. 507 Vidal, L.N., Vazquez, P.A.M., (2005) Int. J. Quant. Chem., 103 (5), p. 632 Sadlej, A.J., (1988) Collect. Czech. Chem. Commun., 53, p. 1995 Pecul, M., Rizzo, A., (2003) Chem. Phys. Lett., 370, p. 578 Visscher, L., Oddershede, T.S.J., (1997) Chem. Phys. Lett., 274, p. 181 Weber, A., Brodersen, S., Friedman, J.M., Klöckner, H.W., Knighten, G.V., Nibler, J.W., Rousseau, D.L., Zaidi, H.R., (1979) Raman Spectroscopy of Gases and Liquids, , Springer Verlag Berlin Long, D.A., (2002) The Raman Effect, a Unified Treatment of the Theory of Raman Scattering by Molecules, , Wiley England Helgaker, T., Jensen, H.J.A., Joergensen, P., Olsen, J., Ruud, K., Aagren, H., Auer, A., Vahtras, O., Dalton Release 1.2.1, an Electronic Structure Program, , University of Oslo, Norway Jensen, H.J.A., Saue, T., Visscher, L., Bakken, V., Eliav, E., Enevoldsen, T., Fleig, T., Winther., T., Dirac, a Relativistic Ab Initio Electronic Structure Program, Release DIRAC04.0, , http://dirac.chem.sdu.dk Sadlej, A.J., (1991) Theor. Chim. Acta, 79, p. 123 Sadlej, A.J., (1992) Theor. Chim. Acta, 81, p. 45 Sadlej, A.J., (1992) Theor. Chim. Acta, 81, p. 339 Visscher, L., Visser, O., Aerts, P., Merenga, H., Nieuwpoort, W., (1994) Comp. Phys. Commun., 81, p. 120 Norman, P., Schimmelpfennig, B., Ruud, K., Jensen, H.J.A., Aagren, H., (2002) J. Chem. Phys., 116, p. 6914 Dirac, P.A.M., (1999) The Principles of Quantum Mechanics, , Oxford University Press New York Kellogg, C.B., (1996) An Introduction to Relativistic Electronic Structure Theory in Quantum Chemistry Center for Computational Quantum Chemistry, , http://zopyros.ccqc.uga.edu/lec_top/rltvt/nodel.html, University of Georgia Athens, GA