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Lattice-dynamical calculations for orthorhombic sulfur: a non-rigid molecular model

✍ Scribed by Carlo Maria Gramaccioli; Gluseppe Filippini

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
354 KB
Volume
108
Category
Article
ISSN
0009-2614

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✦ Synopsis

Rcccivcd 4 hluy 1984

A luttlcc-dynamical culculntion for orthorhombic ("o-"I sulfur has been curried out with a non-rigid molecular modcL A diffcrcrencc is obscrvcd for the lowest frcqucncics bctwccn the free and the pxkcd molcculc. For this rcxson the cmpiricsi force I'iclds which hnvc been fitted to the crystal should be modified, csiwcinliy by lowcriw the torsional constnntr If such P modified field is used, cscciicnt ugrccmcnt 01' calculntcd thcrmodynomic functions and crystallographic tcmpcrnturc factors witb cspcrhncntul dutu is obtuincd. An undcrcsthnution of ncurly 2 cul mol-' K-' in the values wbicb nrc currently reported for the entropy of the vupour at room tcmpcruturc is nlso inferred.

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