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Calculation of vibrational frequencies of α para-dichlorobenzene crystal

✍ Scribed by L.A. Gribov; I.E. Davidova; F. Bayard; C. Decoret; J. Royer

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
470 KB
Volume
49
Category
Article
ISSN
1386-1425

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✦ Synopsis

Vibrational frequencies of an cz para-dicldoroben~ene crystal am c,tleulated. By solving an inverse spectral problem, the series of force constants of an imleted p-C6H4CI 2 molecule were found. It wag shown that this series can be carried over to the crystal . modeL This meatus that during ¢rystullizatien, the electronic ~cmm of a p-CtH4Cl 2 molecule stays constant. Intermolecular interaction wu modeled upon i~udo-bcm~. Force ccmstents were eatinraled from Ihe calculation of intennolectdar interaction energy. by the way of a Monte-Carlo simulation. Vibfatiomd dymmti~ of the cryltal and isolate molecule were analyzed. Absorption bands sensitive to the crystallization of the molecule were found.

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