Paul S. Bagus, Henry F. Schaefer III, et al.
The Journal of Chemical Physics
Paper
A Hartree-Fock interaction potential between a rigid asymmetric top and a spherical atom: (H2CO,He)
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. Copyright © 1975 American Institute of Physics.