| Autor: |
Conte, Riccardo, Parma, Lorenzo, Aieta, Chiara, Rognoni, Alessandro, Ceotto, Michele |
| Rok vydání: |
2019 |
| Předmět: |
|
| Zdroj: |
J. Chem. Phys.151, 214107 (2019) |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1063/1.5133144 |
| Popis: |
We introduce an improved semiclassical dynamics approach to quantum vibrational spectroscopy. In this method, a harmonic-based phase space sampling is preliminarily driven toward non-harmonic quantization by slowly switching on the actual potential. The new coordinates and momenta serve as initial conditions for the semiclassical dynamics calculation, leading to a substantial decrease in the number of chaotic trajectories to deal with. Applications are presented for model and molecular systems of increasing dimensionality characterized by moderate or high chaoticity. They include a bidimensional Henon-Heiles potential, water, formaldehyde, and methane.The method improves accuracy and precision of semiclassical results and it can be easily interfaced with all pre-existing semiclassical theories. |
| Databáze: |
arXiv |
| Externí odkaz: |
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