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| - Anharmonic Quasiclassical Barrier Samplings in Trajectory Calculations and TheirInfluence on the Computed Product Energy Distributions
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| - Harmonic and anharmonic quasiclassical barrier samplings were used in classical dynamics simulations toevaluate product energy distributions (PEDs). The results obtained for the CH dissociation in the methanethiolcation (CH3SH+ → CH2SH+ + H) show that the PEDs are changed under inclusion of anharmonicity in theinitial conditions. Both the vibrational energy content at the transition state and the energy in the transitionalmodes are important to explain the differences found in the PEDs. Discrepancies between the PEDs obtainedfor trajectories initiated at the barrier and those initiated at the reactant were found and explained on the basisof dynamical phase space bottlenecks, which make the phase space density not uniform for t ≠ 0.
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