Theoretical Studies

    In order to determine the feasibility of proposed mechanisms, we often calculate energies of transition states, intermediates,  reactants and products. For this purpose, we extensively use ab initio, density functional,  semi-empirical as well as molecular dynamics calculations. The following Figure illustrates the use of ab initio molecular orbital calculations to map out the potential energy surface for the reaction of dichlorocarbene radical cation and dichloromethane.