Premium
Calculations of first‐ and second‐order nonlinear molecular hyperpolarizabilities by perturbation methods: I. An efficient method for evaluating time‐independent hyperpolarizabilities
Author(s) -
Fripiat J. G.,
Barbier C.,
Bodart V. P.,
André J. M.
Publication year - 1986
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540070608
Subject(s) - polarizability , nonlinear system , perturbation theory (quantum mechanics) , perturbation (astronomy) , translation (biology) , computer science , computational chemistry , mathematics , chemistry , quantum mechanics , physics , molecule , biochemistry , messenger rna , gene
From a suitable reorganisation of the sum‐over‐states (SOS) equations of the usual time‐independent perturbation theory, recurrent expressions for static polarizability (α) and second‐ (beta;) and third‐(γ) order hyperpolarizabilities are obtained. These expressions are given in a well‐adapted way for computer implementation and lead to an efficient algorithm reducing the computing time by a factor of 50 with respect to a “brute‐force” translation of the standard SOS equations.