Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5394644 | Computational and Theoretical Chemistry | 2012 | 15 Pages |
Abstract
⺠Accurate computation of quantum reactive scattering via classical-like simulation. ⺠Quantum effects along the reaction coordinate are described by a quantum trajectory. ⺠Classical modes are quantized via phase space sampling of the trajectory ensemble. ⺠Independent trajectories driven by a remarkably stable and accurate Newton-like ODE. ⺠One percent accuracy is achieved for multi-D benchmark systems with deep tunneling.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Gérard Parlant, Yong-Cheng Ou, Kisam Park, Bill Poirier,