Full-dimensional potential energy surface development and dynamics for the HBr + C<sub>2</sub>H<sub>5</sub> → Br(<sup>2</sup>P<sub>3/2</sub>) + C<sub>2</sub>H<sub>6</sub> reaction
Cangtao Yin, Viktor Tajti, Gábor Czakó
Abstract
A full-dimensional spin–orbit-corrected analytical ab initio potential energy surface is developed and quasi-classical trajectory simulations are performed for the HBr + C 2 H 5 reaction.
Topics & Concepts
Energy (signal processing)Atomic physicsPhysicsChemistryCrystallographyQuantum mechanicsAdvanced Chemical Physics StudiesQuantum, superfluid, helium dynamicsAtmospheric Ozone and Climate