``Multiple-Scattering'' Model for Polyatomic Molecules

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Abstract
The ``multiple‐scattering'' technique of determining energy bands in solids is modified for the problem of calculating bound one‐electron eigenstates of polyatomic molecules. The computational simplicity and applicability of this method to molecules of arbitrary complexity are dependent on the adoption of a model Hartree—Fock Hamiltonian based on the Slater approximation to the exchange potential and on the assumption of truncated spherically averaged potentials. The composite wavefunctions are expanded in rapidly convergent partial‐wave series around each atomic site. For molecules of moderate size, the calculations can easily be carried to self‐consistency within the spherical approximation, and first‐order perturbation theory can be applied to correct for the nonspherical components of the potential. Emphasis is placed on the advantages of this technique as a first step in calculating the theoretical electronic spectra of complex polyatomic systems.

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