Time-dependent Hartree—Fock theory: finite-field technique for calculation of the Pockels and Kerr effects and generation of harmonics

A combined method for calculation of the optical hyperpolarizability dispersion in a static field based on the TDHF approximation and finite-difference technique is proposed and applied to twelve donor—acceptor substituted organic molecules with pronounced nonlinear properties and also to the carbon...

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Bibliographic Details
Published inChemical physics letters Vol. 214; no. 2; pp. 144 - 148
Main Authors Mestechkin, M.M., Whyman, G.E.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 29.10.1993
Elsevier Science
Subjects
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
Kerr effect
Time dependence
Electric polarizability
Electric hyperpolarizability
Theoretical study
Hartree-Fock method
Pockels effect
Harmonic generation
Organic compounds
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Summary:A combined method for calculation of the optical hyperpolarizability dispersion in a static field based on the TDHF approximation and finite-difference technique is proposed and applied to twelve donor—acceptor substituted organic molecules with pronounced nonlinear properties and also to the carbon icosahedral cluster C 60.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(93)90073-A