화학공학소재연구정보센터
Journal of Chemical Physics, Vol.106, No.18, 7654-7661, 1997
The Toeplitz Approach to Treating 3-Dimensional Reactive Exchange Processes - Quantum-Mechanical Cross-Sections and Rate Constants for the D+h-2 and H+d-2 Reactions
Recently a new approach to treating reactive (exchange) processes was introduced, It is based on the ability of negative imaginary potentials to decouple products arrangement channels without affecting the final results and on the behavior of the Hamiltonian which in the asymptotic region becomes a Toeplitz operator. This approach, developed within the discrete variable representation, is extended here to three dimensions and applied to calculate state-selected cross sections and rate constants fur the two title reactions.