dc.creator | Gutiérrez-Oliva, Soledad | |
dc.creator | Letelier, J. R. | |
dc.creator | Toro-LabbÉ, A. | |
dc.date.accessioned | 2018-12-20T14:10:51Z | |
dc.date.available | 2018-12-20T14:10:51Z | |
dc.date.created | 2018-12-20T14:10:51Z | |
dc.date.issued | 1999 | |
dc.identifier | Molecular Physics, Volumen 96, Issue 1, 2018, Pages 61-70 | |
dc.identifier | 13623028 | |
dc.identifier | 00268976 | |
dc.identifier | 10.1080/00268979909482938 | |
dc.identifier | https://repositorio.uchile.cl/handle/2250/154459 | |
dc.description.abstract | A 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. | |
dc.language | en | |
dc.rights | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | |
dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Chile | |
dc.source | Molecular Physics | |
dc.subject | Biophysics | |
dc.subject | Molecular Biology | |
dc.subject | Condensed Matter Physics | |
dc.subject | Physical and Theoretical Chemistry | |
dc.title | Energy, chemical potential and hardness profiles for the rotational isomerization of HOOH, HSOH and HSSH | |
dc.type | Artículo de revista | |