Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5374499 | Chemical Physics | 2012 | 10 Pages |
Abstract
⺠The extent of PCE in a model compound containing copper atom is presented. ⺠The spin/electron density along bond the Cu-N is the most affected by PCE only at the nucleus of the copper atom. ⺠The 2D inspection of relativistic effects in electron/spin densities is not sensitive to PCE. ⺠Structure factors are an order of magnitude less affected by PCE than by relativistic effects. ⺠PCE in the Mulliken populations and spin contamination is considered.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
LukáÅ¡ BuÄinský, Stanislav BiskupiÄ, Dylan Jayatilaka,