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Quantum Mechnical Hartree‐Fock Study of the Elastic Properties of Li 2 S and Na 2 S
Author(s) -
Lichanot A.,
Aprà E.,
Dovesi R.
Publication year - 1993
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.2221770111
Subject(s) - ab initio , hartree–fock method , chemistry , atomic physics , binding energy , ab initio quantum chemistry methods , quantum , value (mathematics) , total energy , thermodynamics , computational chemistry , physics , quantum mechanics , molecule , mathematics , psychology , statistics , displacement (psychology) , psychotherapist
The binding energy and elastic constants of Li 2 S and Na 2 S are investigated at an initio all electron Hartree‐Fock level. The comparison between calculated and experimental value leads to satisfactory agreement for Li 2 S and a substantial difference in the Na 2 S case. The comparative evolution of the elastic constants in the series of alkaline oxides and sulphides with the size of the cation seems to indicate that the discrepancy is mainly due to an overstimation of the experimental elastic constants of Na 2 S.