A six dimensional quantum study for atom–triatom reactions: The H1H2O ̃H21OH reaction
نویسندگان
چکیده
A time-dependent wave packet method has been developed to study atom–triatom ABC1D→AB1CD reactions in full six dimensions ~6D!. The approach employs a body-fixed coupled angular momentum basis for three angular coordinates, and three 1D bases for three radial coordinates. It permits the calculation of diatom AB vibrational state resolved total reaction probability for an initial rovibrational state of the triatom ABC. The approach is applied to study the H1H2O→H21OH reaction on the modified Schatz–Elgersman potential energy surface. Initial state-selected total reaction probabilities are presented for initial ground and several vibrationally excited states of H2O for total angular momentum J50, along with the final OH vibrational state distributions. We also report the cross sections for reaction from the initial ground vibrational and the first bending excited states of H2O. Comparisons are made between our results and those from other theoretical calculations and experiments. © 1996 American Institute of Physics. @S0021-9606~96!01112-4#
منابع مشابه
Quantum state-to-state reaction probabilities for the H1H2O ̃H21OH reaction in six dimensions
A time-dependent wave packet method has been employed to calculate the state-to-state reaction probability for the H1H2O~0,0,0!→H2~v1 , j1!1OH~v2 , j2! reaction for J50 and initial nonrotating H2O on the modified Schatz–Elgersman potential energy surface in full six dimensions ~6D!. Starting from a wave packet for an atom–triatom asymptotic state in atom–triatom Jacobi coordinates, we transfer ...
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