A realistic hydroperoxo(~X2A") potential energy surface from the double many-body expansion method

• Autor(a) principal: Varandas, A. J. C.
• Data de Publicação: 1988
• Outros Autores: Brandão, J., Quintales, L. A. M.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
• Texto Completo: http://hdl.handle.net/10316/10298; https://doi.org/10.1021/j100324a010

A double many-body expansion potential energy surface reported previously for H02(R2A”) and referred to here as DMBE I is modified to produce thermal rate coefficients for the reaction 0 + OH - O2 + H in good agreement with experiment. This new potential energy surface will be referred to as DMBE 11. By the further imposition that the potential function should reproduce the experimental spectroscopic force field data for the hydroperoxyl radical, another potential energy surface has been obtained, DMBE 111. Both of these improved DMBE I1 and DMBE 111 potential energy surfaces preserve the functional form used previously for DMBE I except for the long-range 0. -.OH electrostatic interaction, which is defined in the spirit of a more satisfactory adiabatic theory.