| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382332 | Chemical Physics Letters | 2012 | 6 Pages |
Abstract
⺠Range-separated DFT can describe metallophilicity. ⺠Metallophilicity can be captured with a range-separation parameter set to 0.4 a.u. ⺠Metallophilic interactions are described at the long-range MBPT2 level. ⺠'Intramolecular' correlation is described by a short-range correlation functional. ⺠The range-separated MBPT2-DFT model performs better than regular MBPT2 and DFT.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
![Metallophilic interactions in A-frame molecules [S(MPH3)2] (MÂ =Â Cu, Ag, Au) from range-separated density-functional perturbation theory](/preview/png/5382332.png "First Page Preview: Metallophilic interactions in A-frame molecules [S(MPH3)2] (MÂ =Â Cu, Ag, Au) from range-separated density-functional perturbation theory")
Authors
Md Mehboob Alam, Emmanuel Fromager,