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On the solid state of hydrogen fluoride: A self‐consistent crystal field study
Author(s) -
Panas Itai
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560460111
Subject(s) - hydrogen fluoride , chemistry , fluoride , crystal (programming language) , solid hydrogen , lattice (music) , hydrogen , lattice energy , polar , field (mathematics) , crystal structure , solid state , chemical physics , computational chemistry , crystallography , physics , inorganic chemistry , quantum mechanics , mathematics , organic chemistry , pure mathematics , computer science , acoustics , programming language
A recently developed self‐consistent crystal field ( SCCF ) method is applied to two suggested crystal structures of solid hydrogen fluoride, polar and nonpolar, respectively. Constrained geometry optimizations are performed and the results are compared with experiment and previous theoretical studies. Comparisons are also made with a previous SCCF study on hydrogen cyanide. The Pauli repulsion, dispersion, and “classical” crystal field contributions to the lattice energy are calculated. © 1993 John Wiley & Sons, Inc.