Numerical coupled Hartree-Fock study of the total (electronic and nuclear) parallel polarizability and hyperpolarizability for the FH, H2 +, HD+, and D2+ molecules

Ludwik Adamowicz, Rodney J. Bartlett

Research output: Contribution to journalArticlepeer-review

78 Scopus citations

Abstract

Polarizabilities and hyperpolarizabilities of molecules have both electronic and vibrational contributions. The latter can be important in experimental determinations involving static electric fields, as in the Kerr effect. This paper reports purely numerical coupled Hartree-Fock calculations for the electronic states of FH. Electronic energy surfaces obtained for different electric field strengths are then used to solve, numerically, the nuclear equation for several vibrational states. The vibrational contributions to βzzz exceed the electronic component and change the sign of the total hyperpolarizability. γzzzz is similarly increased by an order of magnitude. It is also shown that a Born-Oppenheimer treatment of H2+ for Yzzzz is in perfect agreement with a recent fully nonadiabatic three particle solution.

Original languageEnglish (US)
Pages (from-to)4988-4991
Number of pages4
JournalThe Journal of Chemical Physics
Volume84
Issue number9
DOIs
StatePublished - Jan 1 1986
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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