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Charge transfer interaction in the effective fragment potential method.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Li, Hui Gordon, Mark S. Jensen, Jan H. |
| Copyright Year | 2006 |
| Abstract | An approximate formula is derived and implemented in the general effective fragment potential (EFP2) method to model the intermolecular charge transfer interaction. This formula is based on second order intermolecular perturbation theory and utilizes canonical molecular orbitals and Fock matrices obtained with preparative self-consistent field calculations. It predicts charge transfer energies that are in reasonable agreement with the reduced variational space energy decomposition analysis. The formulas for the charge transfer gradients with respect to EFP translational and rotational displacements are also derived and implemented. |
| Starting Page | 214108 |
| Ending Page | 214108 |
| Page Count | 1 |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://lib.dr.iastate.edu/cgi/viewcontent.cgi?article=1481&context=chem_pubs |
| Alternate Webpage(s) | https://lib.dr.iastate.edu/cgi/viewcontent.cgi?article=1481&context=chem_pubs&httpsredir=1&referer= |
| PubMed reference number | 16774399v1 |
| Volume Number | 124 |
| Issue Number | 21 |
| Journal | The Journal of chemical physics |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Energy, Physics Genetic Translation Process |
| Content Type | Text |
| Resource Type | Article |