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Title: A theoretical study on the HSO2 molecular system
Authors: Furones, Maikel Yusat Ballester 
Orientador: Varandas, A. J. C.
Keywords: Enxofre
Issue Date: 28-Jul-2008
Abstract: A theoretical study on the HSO2 molecular system is presented in this thesis: starting from the construction of a global potential energy surface for its ground electronic state, to dynamical studies of collisions taking place on it. The double many-body expansion (DMBE) method is employed in the construction of such six-dimensional function. The topology of the new surface is characterized in detail. A comparison between the properties of the stationary points obtained here with those reported in the literature is given, new structures are also characterized. Three bi-molecular reactions are then studied using quasi-classical trajectories method and the new potential. For the first time these reactions are studied in their full dimensionality. Main attributes of these molecular collisions are discussed and compared with available information in the literature.
Description: Tese de doutoramento em Química (Química Teórica) apresentada à Fac. de Ciências e Tecnologia da Universidade de Coimbra
Rights: openAccess
Appears in Collections:FCTUC Química - Teses de Doutoramento

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