A Hartree-Fock interaction potential between a rigid asymmetric top and a spherical atom: (H2CO,He)

Barbara J. Garrison, William A. Lester, Henry F. Schaefer

Research output: Contribution to journalArticle

35 Scopus citations

Abstract

A basis set of better than "triple zeta plus polarization" quality is used to compute the interaction potential between a rigid H 2CO(1A1) and He(1S). The highly anisotropic energy surface has a slight attraction arising from induction effects at intermolecular separations around 9 a.u. It is fitted to a spherical harmonic expansion to facilitate scattering applications.

Original languageEnglish (US)
Pages (from-to)1449-1454
Number of pages6
JournalThe Journal of chemical physics
Volume63
Issue number4
DOIs
StatePublished - 1975

All Science Journal Classification (ASJC) codes

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

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