Abstract
Because of the way the electrostatic potential is defined in a crystal, it is not possible to determine potential-derived charges for atoms in a crystal. To overcome this limitation, we present a novel method for determining atomic charges for a molecule in a crystal based on a fit to the electric field at points on a surface around the molecule. Examples of fits to the electric field at points on a Hirshfeld surface, using crystal Hartree-Fock electron densities computed with a DZP basis set are presented for several organic molecular crystals. The field-derived charges for common functional groups are transferable, and reflect chemical functionality as well as the subtle effects of intermolecular interactions. The charges also yield an excellent approximation to the electric field surrounding a molecule in a crystal for use in cluster calculations on molecules in solids.
| Original language | English |
|---|---|
| Pages (from-to) | 1063-1070 |
| Journal | Journal of Computational Chemistry |
| Volume | 27 |
| Issue number | 10 |
| DOIs | |
| Publication status | Published - 2006 |
Keywords
- Electronic and Magnetic Properties of Condensed Matter; Superconductivity
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