| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5389327 | Chemical Physics Letters | 2007 | 5 Pages |
Abstract
Ab initio calculations on the potential energy curves and electronic structures of the ground and low-lying electronic states for the CrCu dimer have been carried out by using the MRCI(SD) + Q method. The results presented the 6Σ+ ground state, by contrast to the assigned ground state 4Σ in ESR of CrCu, and the ground state 6Σ+ is mainly dominated by strong intra-atomic d-d exchange interactions on the atom Cr.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Mingwei Wang, Bingwu Wang, Zhida Chen,