Energy, Chemical Potential and Hardness Profiles for the Rotational Isomerization of HOOH, HSOH and HSSH

Gutiérrez–Oliva, Soledad, Letelier, Jorge Ricardo, Toro–Labbé, Alejandro

Keywords: rotational isomerizations, chemical potential


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 di????fferent isomerization mechanisms (trans and cis) have been characterized in terms of specific local interactions; the corresponding energy barriers have been classifed according to through bond and through space interactions; and the principle of maximum hardness is qualitatively verified in all three molecules.

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Título de la Revista: MOLECULAR PHYSICS
Volumen: 96
Editorial: Taylor and Francis Ltd.
Fecha de publicación: 1999
Página de inicio: 61
Página final: 70