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Nonlinear response theory with relaxation: The first-order hyperpolarizability
Linköping University, Sweden.ORCID iD: 0000-0002-1191-4954
2005 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 123, no 19, 194103Article in journal (Refereed) Published
Abstract [en]

Based on the Ehrenfest theorem, an equation of motion that takes relaxation into account has been presented in wave-function theory, and the resulting response functions are nondivergent in the off-resonant as well as the resonant regions of optical frequencies. The derivation includes single- and multideterminant reference states. When applied to electric dipole properties, the response functions correspond to the phenomenological sum-over-states expressions of Orr and Ward [Mol. Phys. 20, 513 (1971)] for polarizabilities and hyperpolarizabilities of an isolated system. A universal dispersion formula is derived for the complex second-order response function. Response theory calculations are performed on lithium hydride and para-nitroaniline for off-resonant and resonant frequencies in the electro-optical Kerr effect and second-harmonic generation.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2005. Vol. 123, no 19, 194103
Keyword [en]
Ehrenfest theorem, Hyperpolarizability, Nonlinear response theory, Sum-over-states, Optical Kerr effect, Polarization, Relaxation processes, Second harmonic generation, Theorem proving, Wave equations, Equations of motion
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-198789DOI: 10.1063/1.2107627ISI: 000233353200003PubMedID: 16321072ScopusID: 2-s2.0-27744543457OAI: diva2:1059014

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Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2016-12-22Bibliographically approved

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