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 Citations (Scopus)

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 - Jan 1 1975

Fingerprint

spherical harmonics
Interfacial energy
surface energy
attraction
induction
Scattering
Polarization
Atoms
expansion
polarization
scattering
atoms
interactions

All Science Journal Classification (ASJC) codes

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

Cite this

Garrison, Barbara J. ; Lester, William A. ; Schaefer, Henry F. / A Hartree-Fock interaction potential between a rigid asymmetric top and a spherical atom : (H2CO,He). In: The Journal of chemical physics. 1975 ; Vol. 63, No. 4. pp. 1449-1454.
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A Hartree-Fock interaction potential between a rigid asymmetric top and a spherical atom : (H2CO,He). / Garrison, Barbara J.; Lester, William A.; Schaefer, Henry F.

In: The Journal of chemical physics, Vol. 63, No. 4, 01.01.1975, p. 1449-1454.

Research output: Contribution to journalArticle

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