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The intramolecular conversion of monothioformic acid: An ab initio study

Authordc.contributor.authorToro‐Labbe, 
Authordc.contributor.authorCardenas, 
Admission datedc.date.accessioned2018-12-20T15:13:15Z
Available datedc.date.available2018-12-20T15:13:15Z
Publication datedc.date.issued1987
Cita de ítemdc.identifier.citationInternational Journal of Quantum Chemistry, Volumen 32, Issue 6, 2018, Pages 685-697
Identifierdc.identifier.issn1097461X
Identifierdc.identifier.issn00207608
Identifierdc.identifier.other10.1002/qua.560320606
Identifierdc.identifier.urihttp://repositorio.uchile.cl/handle/2250/158555
Abstractdc.description.abstractA complete description of the rotational isomerism of monothioformic acid is presented. Ab initio results concerning the barrier heights and the energy difference between the stable isomers are in good agreement with the experimental data. A reduced potential function deduced from our calculations has been used to characterize the kinetics and thermodynamics of the rotational isomerization. The reported ab initio values of equilibrium constants are in good agreement with the experimental ones. From the analysis of the available experimental data, we have found that the free energy and enthalpy behavior are quite similar and that no noticeable entropy contributions are involved in the internal rotation, in agreement with previous studies on unimolecular isomerization processes. Copyright © 1987 John Wiley & Sons, Inc.
Lenguagedc.language.isoen
Type of licensedc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
Link to Licensedc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
Sourcedc.sourceInternational Journal of Quantum Chemistry
Keywordsdc.subjectAtomic and Molecular Physics, and Optics
Keywordsdc.subjectCondensed Matter Physics
Keywordsdc.subjectPhysical and Theoretical Chemistry
Títulodc.titleThe intramolecular conversion of monothioformic acid: An ab initio study
Document typedc.typeArtículo de revista
Catalogueruchile.catalogadorSCOPUS
Indexationuchile.indexArtículo de publicación SCOPUS
uchile.cosechauchile.cosechaSI


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Attribution-NonCommercial-NoDerivs 3.0 Chile
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile