Journal of Physical Chemistry, Vol.98, No.4, 1053-1057, 1994
Comparison of Theoretical and Experimental Differential Cross-Sections for the H+d-2 Reaction
We present accurate quantum mechanical differential cross sections for the H + D-2 reaction. Results are given for two potential energy surfaces and three initial states at relative translational energies of E(rel) = 0.525-0.562 eV. Comparisons are made to quasiclassical trajectory simulations and experiments. The average final rotational quantum number is 12% less than the quasiclassical one, and the quantal and classical differential cross sections have qualitatively different shapes. The theoretical differential cross sections show less forward scattering than experiment.
Keywords:QUANTUM-STATE DISTRIBUTIONS;WAVE VARIATIONAL PRINCIPLE;POTENTIAL-ENERGY SURFACE;BASIS-SET CALCULATIONS;COLLISION ENERGY;SCATTERING CALCULATIONS;TRAJECTORY CALCULATIONS;REACTION H+D2-)HD+D;FOURIER-SERIES;DYNAMICS