Numerical multiconfiguration self-consistent field study of the total (electronic and nuclear) parallel polarizability and hyperpolarizability for the OH, OH+, OH-

Research output: Contribution to journalArticle

25 Scopus citations

Abstract

Vibrational contributions to the molecular polarizability and hyperpolarizabilities are calculated for OH, OH+, and OH- for an electric field directed along the bond axis. It was found that vibrational averaging of the polarizability works reasonably well for OH and OH-, but fails for OH+, giving a result 16% to low. For the hyperpolarizabilities, the vibrational averaging strongly underestimates the vibronic contribution, whose size can exceed the electronic contribution, and therefore disqualifies this procedure for evaluation of these types of higher-order molecular properties.

Original languageEnglish (US)
Pages (from-to)6305-6309
Number of pages5
JournalThe Journal of chemical physics
Volume89
Issue number10
DOIs
StatePublished - 1988

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Numerical multiconfiguration self-consistent field study of the total (electronic and nuclear) parallel polarizability and hyperpolarizability for the OH, OH<sup>+</sup>, OH<sup>-</sup>'. Together they form a unique fingerprint.

  • Cite this