Ab initio calculations of the second dynamic hyperpolarizability of LiH by means of floquet theory approach

Abstract : Floquet theory is used to describe the response of a molecule to applied radiation electric field. The method of ab initio calculation of frequency dependent (hyper)polarizabilities based on combination of perturbation theory with the finite field method has been developed. Electron correlation is taken into account by means of the CIPSI algorithm. The total wave function expansion involves spectral, pseudo-spectral states and polynomial terms. The developed approach is applied to the calculation of the second hyperpolarizability of the lithium hydride molecule subjected to the superposition of harmonic and static electric fields. The method can be used to calculate the higher order nonlinear properties of molecules.
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European Physical Journal D, 2001, 15 (2), pp.199-208. 〈10.1007/s100530170166〉
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https://hal.archives-ouvertes.fr/hal-01610607
Contributeur : Sylvie Blanc <>
Soumis le : mercredi 4 octobre 2017 - 19:07:33
Dernière modification le : jeudi 11 janvier 2018 - 06:28:13

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A.V. Shtoff, Michel Rérat, S.I. Gusarov. Ab initio calculations of the second dynamic hyperpolarizability of LiH by means of floquet theory approach. European Physical Journal D, 2001, 15 (2), pp.199-208. 〈10.1007/s100530170166〉. 〈hal-01610607〉

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