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JCC
2007

Quantum correction to the pair distribution function

10 years 4 months ago
Quantum correction to the pair distribution function
: We report a numerical technique that allows the quantum effects of zero-point motion to be incorporated into Pair Distribution Functions calculated classically for molecules using Monte Carlo or Molecular Dynamics simulations. We establish the basis for this approximation using a diatomic molecule described by a Morse potential. The correction should significantly improve the agreement between modeled and experimental data, and facilitate conclusions about inter- and intra-molecular motion and flexibility. We describe a similar approach to obtain the energy and the specific heat. © 2007 Wiley Periodicals, Inc. J Comput Chem 28: 1865–1882, 2007 Key words: flexible molecules; quantum corrections; pair distribution function
V. A. Levashov, S. J. L. Billinge, M. F. Thorpe
Added 15 Dec 2010
Updated 15 Dec 2010
Type Journal
Year 2007
Where JCC
Authors V. A. Levashov, S. J. L. Billinge, M. F. Thorpe
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