On the zero point energy in classical trajectory computations
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.472668
Reference41 articles.
1. Intramolecular Conversions Over Low Barriers IX: Vibrational Bottle-Necks at Statistical Equilibrium
2. A method to constrain vibrational energy in quasiclassical trajectory calculations
3. A simple model for correcting the zero point energy problem in classical trajectory simulations of polyatomic molecules
4. A low‐energy quasiclassical trajectory study of O(3P)+OH(2Π)→O2(3Σ−g)+H(2S). II. Rate constants and recrossing, zero‐point energy effects
5. A remedy for zero‐point energy problems in classical trajectories: A combined semiclassical/classical molecular dynamics algorithm
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