Article ID Journal Published Year Pages File Type
5394644 Computational and Theoretical Chemistry 2012 15 Pages PDF
Abstract
► Accurate computation of quantum reactive scattering via classical-like simulation. ► Quantum effects along the reaction coordinate are described by a quantum trajectory. ► Classical modes are quantized via phase space sampling of the trajectory ensemble. ► Independent trajectories driven by a remarkably stable and accurate Newton-like ODE. ► 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
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