Calculations of first‐ and second‐order nonlinear molecular hyperpolarizabilities by perturbation methods: I. An efficient method for evaluating time‐independent hyperpolarizabilities | Zendy

Fripiat J. G. | Zendy; Barbier C. | Zendy; Bodart V. P. | Zendy; André J. M. | Zendy

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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.

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