PROBING CHEMICAL-REACTIONS IN MOMENTUM-SPACE

A momentum space investigation of some reaction paths including C2v di ssociation of water as well as isomerization of HCN and CH3CN, respect ively, to HNC and CH3NC is attempted. The tool for such an investigati on is provided by the distinctive topography [Kulkarni, S. A.; Gadre, S. R.; Pathak, R. K. Phys. Rev. A, 1992, 45, 4399-4406] of molecular e lectron momentum densities (EMDs). The EMD as well as its Laplacian at p over arrow pointing right = 0 over arrow pointing right are seen to follow the path of the reaction. The EMD topographies of reactants an d products being different in the present case, a transition region in stead of transition state, is observed in the momentum space perspecti ve of these reactions. The most important conjecture (pending more exh austive investigations) emanating from our study is that the informati on around p over arrow pointing right = 0 over arrow pointing right se rves as a criterion for following a chemical reaction in momentum spac e.