A generalized few-state model for the first hyperpolarizability

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A Dipole Interaction Model for the Molecular Second Hyperpolarizability

Lasse Jensen,*,† Kristian O. Sylvester-Hvid,‡ Kurt V. Mikkelsen,‡ and Per-Olof Åstrand§ Theoretical Chemistry, Materials Science Centre, RijksuniVersitet Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands, Department of Chemistry, UniVersity of Copenhagen, UniVersitetsparken 5, DK-2100 Copenhagen Ø, Denmark, Department of Chemistry, Norwegian UniVersity of Science and Technology, N-749...

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Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship.

We have investigated the dependence of the static first hyperpolarizability on the bond-length alternation (BLA) parameter. Our analysis indicates that the validity of the first hyperpolarizability/BLA parameter relationship is restricted to the no-field, vacuum, limit, while it successively breaks down along with increasing polarity of a surrounding medium, becoming invalid, for instance, in a...

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ژورنال

عنوان ژورنال: The Journal of Chemical Physics

سال: 2020

ISSN: 0021-9606,1089-7690

DOI: 10.1063/5.0010231