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- W2040796444 abstract "The electronic valence-band structure and the density of states for the FCC molecular ortho-hydrogen crystal has been calculated by the molecular tight-binding method, using different approximations. It has been found that the band parameters depend significantly on the quality of the molecular wavefunction at large separations from the nuclei. The functions arising from the limited-basis-set SCF procedure have been found to be rather poor. Much better functions are those obtained by fitting the exact SCF orbital. It has been shown that the Fock matrix elements should be calculated with an accuracy of the order of at least S (where S denotes the intermolecular overlap integral). The contribution of the second neighbours to the band structure has been found to be very small compared with that of the first neighbours." @default.
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- W2040796444 date "1975-11-21" @default.
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- W2040796444 title "Electronic valence-band calculation for the molecular hydrogen crystal" @default.
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