Calculation of semiclassical free energy differences along nonequilibrium classical trajectories
We have derived several relations, which allow the evaluation of the system free energy changes in the leading order in ℏ 2 along classically generated trajectories. The results are formulated in terms of purely classical Hamiltonians and trajectories, so that semiclassical partition functions can b...
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| Veröffentlicht in: | The Journal of chemical physics 2009-10, Vol.131 (16), p.164510-164510-5 |
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| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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