Mode Selectivity for a “Central” Barrier Reaction: Eight-Dimensional Quantum Studies of the O(3P) + CH4 → OH + CH3 Reaction on an Ab Initio Potential Energy Surface
The Journal of Physical Chemistry Letters2012Vol. 3(24), pp. 3776–3780
Citations Over TimeTop 10% of 2012 papers
Abstract
The dynamics of a combustion reaction, namely, O((3)P) + CH4 → OH + CH3, is investigated with an eight-dimensional quantum model that includes representatives of all vibrational modes of CH4 and with a full-dimensional quasi-classical trajectory (QCT) method. The calculated excitation functions for the ground vibrational state CH4 agree well with experiment. Both quantum and QCT results suggest that excitation of the stretching modes of CH4 enhances the reaction, while the bending and umbrella modes have a smaller impact on reactivity, again consistent with experimental findings. However, none of the vibrational excitations has comparable efficiency in promoting the reaction as translational energy.
Related Papers
- → Non-ground-state Bose-Einstein condensates of trapped atoms(1997)107 cited
- → Alpha Decay Half-Lives of Some Nuclei from Ground State to Ground State with Yukawa Proximity Potential(2012)7 cited
- → New Variational Method for the Antiferromagnetic Ground State(1972)47 cited
- → Temperature and impurity effects of the polaron in an asymmetric quantum dot(2013)3 cited
- AB INITIO SIMULATIONS OF COLLISIONS AB INITIO SIMULATIONS OF COLLISIONS AB INITIO SIMULATIONS OF COLLISIONS AB INITIO SIMULATIONS OF COLLISIONS AB INITIO SIMULATIONS OF COLLISIONS AB INITIO SIMULATIONS OF COLLISIONS(2008)