A comparison of semiclassical wavepacket,exact quantum and classical trajectory calculations for diffractive atom/surface scattering |
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| Affiliation: | 1. Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, China;2. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA;3. School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, China;4. Department of Chemical Science, National Natural Science Foundation of China, Beijing 100085, China |
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| Abstract: | Comparison of a time-dependent wavepacket approach with classical trajectory and exact coupled channel calculations is presented for He/LiF(001) diffractive scattering. The range of validity of the wavepacket method is examined in detail and attention is paid to the dependence of the results on the width of the packets. At higher energies, where the wavepacket method will be almost exact, a comparison is made with the results of classical trajectories. It is shown that, aside from a correct incorporation of quantum effects, the wavepacket approach can have a considerable computational advantage over a pure classical calculation. |
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