Abstract:publicado na web em 15/08/2017We presented a theoretical study on the detailed reaction mechanism and kinetics of the HNCS molecule with the OH -. The barrierless minimum energy path and the most favorable entrance channel have been determined by study the thermodynamic and kinetic characters of the channel with low energy barrier. The B3LYP/6-311++G** method was employed for all the geometrical optimizations and a multi-level extrapolation method based on the G3 energies was employed for further energy refine… Show more
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