| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394481 | Computational and Theoretical Chemistry | 2012 | 6 Pages |
Abstract
⺠Electron density expressed as a sum of atomic densities using Hirshfeld-I technique. ⺠Molecular quadrupole moment Îmol written as sum of local atomic moments. ⺠Atomic charges obtained by fitting Îmol not consistent with Hirshfeld-I charges. ⺠Small Îmol of FCCF due to cancelation of charge, atomic dipole contributions. ⺠Atomic charge, dipole, quadrupole contributions to Îmol positive for all but FCCF.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
James F. Harrison,