A basis set of better than ’’triple zeta plus polarization’’ quality is used to compute the interaction potential between a rigid H2CO(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.
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S. Green, B. J. Garrison, and W. A. Lester, Jr., “Hartree‐Fock and Gordon‐Kim Interaction Potentials for Scattering of Closed Shell Molecules by Atoms: and ” (to appear).
7.
Simply stated, the effect of basis functions on one atom assisting basis functions on another center and thereby leading to an incorrect description of the interaction between the two atoms. For a fuller discussion, applied to CI wavefunctions, see
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see also, J. O. Hirschfelder, C. F. Curtiss, and R. B. Bird, Molecular Theory of Gases and Liquids (Wiley, New York, 1964);
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14.
The helium dipole polarizability obtained using basis set B is 1.300 a.u. See Ref. 15 for an experimental value.
15.
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