JCE 1998 (75) 502 [Apr] Rayleigh-Schrödinger Perturbation Theory in Matrix Form


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Home > JCE Print > Journal of Chemical Education > Issues > 1998 > April >

Research: Science and Education

Rayleigh-Schrödinger Perturbation Theory in Matrix Form

Emili Besalú and Ramon Carbó-Dorca
Institute of Computational Chemistry, University of Girona, 17071 Girona, SPAIN

April 1998
Vol. 75 No. 4
p. 502

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Abstract

Rayleigh-Schrödinger Perturbation Theory formulas for non-degenerated systems are derived and rewritten in matrix notation. It is shown how this matrix formalism leads to a simple algorithm involving elementary matrix algebra in order to compute, in a general fashion and at the same time, the whole set of successive corrections for all the eigenvectors (states) and eigenvalues (energies). Wigner's theorem is also demonstrated under this notation. Explicit formulas are given with the aim to promote their implementation into PC machines.

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Citation	Emili Besalú and Ramon Carbó-Dorca. J. Chem. Educ. 1998 75 502.
Keywords	Physical Chemistry, Computational Chemistry, Quantum Chemistry, Theoretical Chemistry
History	Created: Last Updated:	June 25, 1999 February 13, 2006


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