The isotropic Compton profile of LiH is considered in the tight-binding approximation. Firstly, it is shown how to simplify the inversion of the overlap matrix in LCAO calculations of crystals by fully exploiting the lattice symmetry. Then the wave function for the hydride ion in LiH is calculated variationally by performing restricted Hartree-Fock calculation for a cluster with 27 centers. The corresponding calculated Compton profile is closer to the measured curves.
ISOTROPIC COMPTON PROFILE OF LIH IN TIGHT-BINDING APPROXIMATION
GROSSO, GIUSEPPE;
1976
Abstract
The isotropic Compton profile of LiH is considered in the tight-binding approximation. Firstly, it is shown how to simplify the inversion of the overlap matrix in LCAO calculations of crystals by fully exploiting the lattice symmetry. Then the wave function for the hydride ion in LiH is calculated variationally by performing restricted Hartree-Fock calculation for a cluster with 27 centers. The corresponding calculated Compton profile is closer to the measured curves.File in questo prodotto:
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