We have examined the effects on the fundamental behavior of the dynamics of applying constraints to control the aphysical flow of zero-point energy in classical trajectories of molecular systems. Test calculations on the popular Henon-Heiles potential surface show that these costraints can induce ph
โฆ LIBER โฆ
A simple model for correcting the zero point energy problem in classical trajectory simulations of polyatomic molecules
โ Scribed by Miller, William H.; Hase, William L.; Darling, Cynthia L.
- Book ID
- 120225520
- Publisher
- American Institute of Physics
- Year
- 1989
- Tongue
- English
- Weight
- 724 KB
- Volume
- 91
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.456956
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A novel non-active model to correct for the leak of zero-point energy in quasi-classical trajectory calculations is proposed. It consists of eliminating every trajectory that fails to satisfy the zero-point energy requirement of quantum mechanics at the end of the trajectory, and then correct the re