Zero-point-motion effects on the structure of
- 15 August 1992
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 46 (7) , 4371-4373
- https://doi.org/10.1103/physrevb.46.4371
Abstract
The Car-Parrinello method and a new analysis procedure are used to determine the full vibrational spectrum of . We evaluate the quantum effects on the structural properties of within the harmonic approximation. We find excellent agreement with the experimental pair correlation function. Zero-point-motion effects appear to be rather large.
Keywords
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