A Quantum Dynamics Simulation of Molecular Vibrations by the Pechukas Method
β Scribed by Okazaki, Susumu
- Book ID
- 120984480
- Publisher
- Taylor and Francis Group
- Year
- 1996
- Tongue
- English
- Weight
- 494 KB
- Volume
- 16
- Category
- Article
- ISSN
- 0892-7022
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π SIMILAR VOLUMES
This article describes the collisional dynamics (CD) method adapted for molecules with geometrical constraints within a description using Cartesian coordinates for the atoms. In the CD method, stochastic collisions with virtual particles are included in usual molecular dynamics simulations to couple
The quantum path integral molecular dynamics method was applied to studies of excess electron localization by a Na+ ion and by a NaCl molecule. Spatial and energetic characterization of the ground state of the excess electron compare favorably with results of model potential calculations for Na and