| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394352 | Computational and Theoretical Chemistry | 2013 | 8 Pages |
Abstract
⺠Computations of small molecules' electron structure reveals separated electron pairs. ⺠Pairs are “separated” in the strong sense of the APSG ansatz. ⺠Presence of separated pair is established directly, by deriving density matrix of pair's quantum state. ⺠Density matrices are derived from highly-correlated (FCI) wavefunctions with hundreds of thousands of configurations. ⺠Pairs of core electron are most clearly revealed with cc-pCVDZ basis set.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Alex D. Gottlieb, Rada M. Weishäupl,