ISSN:
1434-6079
Keywords:
PACS. 31.15.Ar Ab initio calculations – 31.25.Nj Electron correlation calculations for diatomic molecules – 33.15.Kr Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility – 42.65.An Optical susceptibility, hyperpolarizability
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s100530170166
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