Adiabatic Switching Extended To Prepare Semiclassically Quantized Rotational–Vibrational Initial States for Quasiclassical Trajectory Calculations
An approximation-free adiabatic switching method to generate semiclassically quantized ensembles of rovibrational states of polyatomic molecules for use as initial conditions in quasiclassical trajectory calculations is presented. Vibrational states are prepared, starting from an ensemble of classic...
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| Veröffentlicht in: | The journal of physical chemistry letters 2017-09, Vol.8 (18), p.4621-4626 |
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| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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