Artículos de revistas
A Simplified Route To Obtain The Hartree And Hartree-fock Equations [uma Forma Simplificada De Deduzir As Equações De Hartree E Hartree-fock]
Registro en:
Quimica Nova. Sociedade Brasileira De Quimica, v. 38, n. 7, p. 995 - 1001, 2015.
1004042
10.5935/0100-4042.20150083
2-s2.0-84945324551
Institución
Resumen
Alternative considerably simpler ways of obtaining the Hartree and Hartree-Fock equations are presented. These alternatives do not replace the formal demonstrations, which should be introduced in undergraduate or graduate courses according to the required level of student training. However, the use of the present approaches allows a student-friendlier introduction of the basic principles of electronic structure calculations as a prior teaching resource to the formal demonstrations. General implications and comparisons between the Hartree and Hartree-Fock energies are discussed. 38 7 995 1001 Do Monte, S.A., Ventura, E., (2011) Quim. Nova, 34, p. 527 Hartree, D.R., (1928) Proc. Cambridge Philos. Soc., 24, p. 111 Hartree, D.R., (1928) Proc. Cambridge Philos. Soc., 24, p. 89 Fock, V., (1930) Z. Phys., 61, p. 126 Levine, I., (2008) Quantum Chemistry, , 6th ed. Prentice Hall: New Jersey Pilar, F.L., (2001) Elementary Quantum Chemistry, , 2nd ed. Dover Publications: New York McQuarrie, D.A., Simon, J.D., (1997) Physical Chemistry: A Molecular Approach, , University Science Books: Sausalito Arfken, G.B., Weber, H.J., Harris, F.E., (2005) Mathematical Methods for Physicists: A Comprehensive Guide, , 6th ed. Academic Press: New York Morgon, N.H., Coutinho, K., (2007) Métodos de Química Teórica e Modelagem Molecular, , Editora Livraria da Física: São Paulo Pople, J.A., Beveridge, D.L., (1970) Approximate Molecular Orbital Theory, , McGraw-Hill: New York Custodio, R., Politi Dos, R.J.S., Segala, M., Haiduke, R.L.A., Cyrillo, M., (2002) Quim. Nova, 25, p. 159 Roothaan, C.C.J., (1960) Rev. Mod. Phys., 32, p. 179 Szabo, A., Ostlund, N.S., (1996) Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, , Dover Publications: New York Coulson, C.A., Neilson, A.H., (1963) Discuss. Faraday Soc., 35, p. 71 Davidson, E.R., (1972) J. Chem. Phys., 57, p. 1999 Weinstein, H., Pauncz, R., Cohen, M., (1971) Adv. At. Mol. Opt. Phys., 7, p. 97 Edmiston, C., Ruedenberg, K., (1963) Rev. Mod. Phys., 35, p. 457 Levy, M., Nee, T., Parr, R.G., (1975) J. Chem. Phys., 63, p. 316