화학공학소재연구정보센터
Journal of Chemical Physics, Vol.105, No.11, 4881-4884, 1996
State-to-State Time-Dependent Quantum Calculation for Reaction H-2+oh-)H+h2O in 6 Dimensions
We report benchmark quantum mechanical results of state-to-state reaction probabilities for the title reaction in full dimensions (6D) using the widely used Schatz-Elgersma potential energy surface, The time-dependent wave packet is propagated using the diatom-diatom Jacobi coordinates and the energy-specific state-to-state reaction probabilities are obtained by asymptotic flux calculation. All results reported here are for the reaction resulting from the ground state of H-2+OH to various product states of H+H2O for total angular momentum.