✦ LIBER ✦

Lattice-dynamical evaluation of cell parameters of some hydrocarbons at various temperatures

✍ Scribed by Giuseppe Filippini; Carlo M. Gramaccioli; Massimo Simonetta; Giuseppe B. Suffritti

Publisher: Elsevier Science
Year: 1975
Tongue: English
Weight: 472 KB
Volume: 35
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(75)85579-5

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✦ Synopsis

For some hydrocarbons, whose molecule can be considered as "rigid" , z czkulation of the unit cell parameters through a quasi-har,monic latticedynamical treatment, using the Born-von Kkkn proccdwe 2nd semiempirical functions for atom--atom titeractions.

yields results in reasorubly good agreement with experiment. in pmticulnr. the calculated volume expansion coefficient is very close co experimental results and this confirms the fuli validity of the quasi-harmonic approximation for this purpose.