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Isotropic Compton Profile of LiH in the Tight‐Binding Approximation
Author(s) -
Grosso G.,
Parravicini G. Pastori,
Resta R.
Publication year - 1976
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220730137
Subject(s) - isotropy , wave function , tight binding , linear combination of atomic orbitals , atomic physics , physics , chemistry , atomic orbital , electronic structure , quantum mechanics , electron
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.