The Atom-Atom Potential Method as an Aid in Determining Possible Pathways of Polymorphic Transformations in the Solid State

Autor:	Claude Decoret, J. Royer, Francois Bayard
Rok vydání:	1988
Předmět:	Computational chemistry Chemistry Atom Solid-state General Materials Science Potential method General Chemistry Condensed Matter Physics
Zdroj:	Molecular Crystals and Liquid Crystals Incorporating Nonlinear Optics. 156:185-191
ISSN:	1044-1859
DOI:	10.1080/10441859.1988.11009195
Popis:	Using as hypothesis a second order transition and a pure cooperative mechanism, energy calculations were performed for the polymorphic transformation of Z,Z solid diacetamide into its E,Z form along a possible pathway. The low calculated barriers are in agreement with the ability of diacetamide to isomerize.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::71e0ea07c7e88317d9be8642f8994643 https://doi.org/10.1080/10441859.1988.11009195 Zobrazit plný text záznamu