| Autor: |
Shalashilin, D.V., Child, M.S., Clary, D.C. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 3/22/2004, Vol. 120 Issue 12, p5608-5615, 8p, 2 Charts, 3 Graphs |
| Abstrakt: |
We extend the technique of quantum propagation on a grid of trajectory guided coupled coherent states to simulate experimental absorption spectra. The approach involves calculating the thermally averaged dipole moment autocorrelation function by means of quantum propagation in imaginary time. The method is tested on simulation of the far infrared spectrum of water trimer based on a three-dimensional model potential. Results are in good agreement with experiment and with other calculations. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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