Deriving intermolecular potentials for predicting the crystal structures of polar molecules
PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES(2006)
Abstract
We demonstrate the ability of an ab initio-based distributed-multipole model for the electrostatic contribution to the intermolecular potential, together with literature-based isotropic atom-atom repulsion-dispersion potentials, to model the crystal structures of polar organic molecules. This potential provides remarkably good structure predictions and so can be used as a benchmark and starting point for further optimization of the repulsion-dispersion potential parameters. Reducing the electrostatic contribution to the intermolecular potential, to counteract the overestimate of the molecular charge distribution due to the use of a self-consistent field wavefunction, produces improvements to the crystal structure predictions.
MoreTranslated text
Key words
crystal structure,charge distribution
AI Read Science
Must-Reading Tree
Example
![](https://originalfileserver.aminer.cn/sys/aminer/pubs/mrt_preview.jpeg)
Generate MRT to find the research sequence of this paper
Chat Paper
Summary is being generated by the instructions you defined