MINDO-FORCES Calculation of the Benzyl and Vinyl Radicals and the Reactions


The MIND0/3-F0RCES method is applied for the calculation of the 1CH2-1-H2 CH4 reaction. The variation of geometry is carried out in such a manner as to allow for the deviation from the Csv symmetry along the H7 —CH, reaction coordinate. The changes in the geometric parameters of the system during the reaction are followed. It is found that the transition… (More)


  • Presentations referencing similar topics