The wavepacket dynamics in the full reaction of CF3H + Ar(3P) → CF3* + H + Ar was simulated by solving a coupled time-dependent Schrödinger equation for the CF3-end and the H-end orientations. A clear interference feature for the density current in the dissociation process has been confirmed only when the Ar(3P) atom attacks at the H-end of the molecule, which could be regarded as a one atom cage effect in full scattering. The total reaction probability for the CF3-end orientation was calculated to be about 104 times more preferable than that for the H-end orientation with good agreement with experiment.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry