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Quantum correction to the pair distribution function
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DOI：10.1002/jcc.20713.png)
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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. (C) 2007 Wiley Periodicals, Inc.
Keyword:
flexible molecules
quantum corrections
pair distribution function
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4.8
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