Calculation of vibrational frequencies of α para-dichlorobenzene crystal

Autor:	I.E. Davidova, Claude Decoret, J. Royer, L.A. Gribov, Francois Bayard
Rok vydání:	1993
Předmět:	Chemistry General Engineering Electronic structure Molecular physics law.invention Dichlorobenzene Crystal Computational chemistry law Crystal model Density of states Molecule Physics::Chemical Physics Absorption (chemistry) Crystallization
Zdroj:	Spectrochimica Acta Part A: Molecular Spectroscopy. 49:425-433
ISSN:	0584-8539
DOI:	10.1016/0584-8539(93)80143-x
Popis:	Vibrational frequencies of an α para-dichlorobenzene crystal are calculated. By solving an inverse spectral problem, the series of force constants of an isolated p-C6H4Cl2 molecule were found. It was shown that this series can be carried over to the crystal model. This means that during crystallization, the electronic structure of a p-C6H4Cl2 molecule stays constant. Intermolecular interaction was modeled upon pseudo-bonds. Force constants were estimated from the calculation of intermolecular interaction energy, by the way of a Monte-Carlo simulation. Vibrational dynamics of the crystal and isolate molecule were analyzed. Absorption bands sensitive to the crystallization of the molecule were found.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::591a5b7d11c08f87934fdd1bb10ac5a3 https://doi.org/10.1016/0584-8539(93)80143-x Zobrazit plný text záznamu