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Energy, chemical potential and hardness profiles for the rotational isomerization of HOOH, HSOH and HSSH

Authordc.contributor.authorGutiérrez-Oliva, Soledad 
Authordc.contributor.authorLetelier, J. R. 
Authordc.contributor.authorToro-LabbÉ, A. 
Admission datedc.date.accessioned2018-12-20T14:10:51Z
Available datedc.date.available2018-12-20T14:10:51Z
Publication datedc.date.issued1999
Cita de ítemdc.identifier.citationMolecular Physics, Volumen 96, Issue 1, 2018, Pages 61-70
Identifierdc.identifier.issn13623028
Identifierdc.identifier.issn00268976
Identifierdc.identifier.other10.1080/00268979909482938
Identifierdc.identifier.urihttp://repositorio.uchile.cl/handle/2250/154459
Abstractdc.description.abstractA theoretical study is reported of the mechanisms for internal rotation of hydrogen peroxide (HOOH), hydrogen thioperoxide (HSOH) and hydrogen persulphide (HSSH). Calculations at the ab initio HF//6-311G** and MP2//6-311G** levels show that these are gauche molecules presenting double-barrier torsional potentials. Important results have been obtained: two different isomerization mechanisms (trans and cis) have been characterized in terms of specific local interactions; the corresponding energy barriers have been classified according to through bond and through space interactions; and the principle of maximum hardness is qualitatively verified in all three molecules. © 1999 Taylor & Francis Group, LLC.
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.sourceMolecular Physics
Keywordsdc.subjectBiophysics
Keywordsdc.subjectMolecular Biology
Keywordsdc.subjectCondensed Matter Physics
Keywordsdc.subjectPhysical and Theoretical Chemistry
Títulodc.titleEnergy, chemical potential and hardness profiles for the rotational isomerization of HOOH, HSOH and HSSH
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