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Valence energy bands of solid hydrogen in H.C.P. structure. Ab initio LCMO calculation
Author(s) -
Iacovo V. Dello,
Resca L.,
Resta R.
Publication year - 1975
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.2220690114
Subject(s) - ab initio , valence (chemistry) , solid hydrogen , hydrogen , space (punctuation) , ab initio quantum chemistry methods , molecular physics , crystallography , chemistry , physics , computational chemistry , atomic physics , molecule , quantum mechanics , philosophy , linguistics
An ab initio LCMO calculation of the valence bands of solid ortho‐hydrogen in h.c.p. structure is reported. Firstly the molecular orientations are considered assuming the space group Pca2 1 . Then in a spherical approximation the whole space group P6 3 /mmc of the h.c.p. structure is considered. These two cases are related to each other on the basis of symmetry properties.