Investigation of quantum effects on vibrational excitation of CF3Br scattering from graphite

摘要: Mixed quantum–classical molecular dynamics simulations of vibrational excitation CF3Br in collisions with graphite have been carried out. The quantum problem is made numerically manageable by a reduced dimensionality treatment the internal degrees freedom including only C–Br stretch and umbrella motion. These two coordinates are treated mechanically as 2D wavepacket whereas translational rotational surface atoms classically. A 3D scheme where distance to included among also considered well purely classical trajectories. It found that total quite low. Excitation dominates very small fraction energy going into calculations trajectories (initiated without zero point energy) give nearly identical results for but model excites motion lesser extent. method shows considerable dependence on initial width due underlying mean-field approximation. All methods show linear increase increasing temperature, agreement previous experimental results.