Abstract
Derivative Hartree-Fock (DHF) theory has been used with several different basis sets to evaluate the dipole, quadrupole and octupole polarizabilities of methane through the second dipole hyperpolarizability. While for atoms and certain diatomic molecules, it is well established that dipole polarizabilities and possibly other moments and polarizabilities can be accurately evaluated only with large, extended basis sets, these calculations on methane counter the notion that this requirement carries over fully to polyatomics. It was found that what was essentially a singly polarized valence basis yields very many of the electrical properties in good agreement with extended basis set results. The reason for this is that the polarization of a polyatomic molecule is much more a transfer of charge along the molecular skeleton, an interatomic valence polarization, than a polarization of the charge cloud around each constituent atom.
Published Version
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