Premium
Sur la theorie des equations de Hartree–Fock dependent du temps. V. Etude d'un modele spherique a 2 electrons. Calcul du tenseur d'hyperpolarisabilite d'ordre 3
Author(s) -
van Groenendael F. Smet et A.
Publication year - 1989
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560360109
Subject(s) - physics , hyperpolarizability , mathematical physics , quantum mechanics , nonlinear system , nonlinear optical
In order to apply the TDHF equations in the matrix form we established previously, we conceive a model for which the static Hartree–Fock equations are rigorously solved; so we study problems only linked to the TDHF method, independent of any further approximation (for example, of LCAO type). This model is made of a spherical box containing electrons subject to a particular potential. We solve, numerically, the TDHF equations at different orders, and we calculate the third order hyperpolarizability tensor. We then compare our results with the ones given by a variation‐perturbation method.