Abstract
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.
Original language | English (US) |
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Pages (from-to) | 1865-1882 |
Number of pages | 18 |
Journal | Journal of Computational Chemistry |
Volume | 28 |
Issue number | 11 |
DOIs | |
State | Published - Aug 2007 |
Keywords
- Flexible molecules
- Pair distribution function
- Quantum corrections
ASJC Scopus subject areas
- Chemistry(all)
- Computational Mathematics