Influence of three-body forces and anharmonic effects on the zero-point energy 
of rare-gas crystals

Rosciszewski, K.; Paulus, B.

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Influence of three-body forces and anharmonic effects on the zero-point energy of rare-gas crystals

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Rosciszewski, K.
Max Planck Institute for the Physics of Complex Systems, Max Planck Society;

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Paulus, B.
Max Planck Institute for the Physics of Complex Systems, Max Planck Society;

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Rosciszewski, K., & Paulus, B. (2002). Influence of three-body forces and anharmonic effects on the zero-point energy of rare-gas crystals. Physical Review B, 66(9): 092102. Retrieved from http://ojps.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRBMDO000066000009092102000001&idtype=cvips&gifs=yes.

Cite as: https://hdl.handle.net/11858/00-001M-0000-002B-36FF-A

Abstract

The stabilization of the fcc structure of the heavier rare-gas crystals is mainly due to the zero-point energy (ZPE) calculated at the harmonic level with two-body contributions only. We evaluate the influence of the anharmonic contributions on the ZPE within the Einstein approximation. For the influence of the three-body contributions we develop an analytic three- body potential fitted to coupled-cluster ab initio data. Both the anharmonic and three-body contributions change the absolute value of the ZPE, but have no influence on the fcc-hcp energy difference.