Molecular model for formic acid adjusted to vapor–liquid equilibria

Autor:	María Cortada, Hans Hasse, Jadran Vrabec, Santiago Lago, Thorsten Schnabel
Rok vydání:	2007
Předmět:	Quantum chemical chemistry.chemical_compound Molecular model Chemistry Formic acid Atom General Physics and Astronomy Thermodynamics Physical chemistry Vapor liquid Physical and Theoretical Chemistry Atmospheric temperature range Anisotropy
Zdroj:	Chemical Physics Letters. 435:268-272
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2006.12.091
Popis:	A new molecular model for formic acid is proposed which favorably describes vapor–liquid equilibrium properties in the full temperature range. The geometry of the model was determined by quantum chemical calculations of the cis -conformer. The model is rigid and consists of anisotropic united atom Lennard–Jones sites and point charges, so that it requires relatively little computational effort.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e709afa7c04b9b7025a1a468276403fe https://doi.org/10.1016/j.cplett.2006.12.091 Zobrazit plný text záznamu Full Text from ScienceDirect