Inside Cover, Volume 112, Issue 22
Article first published online: 16 OCT 2012
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Special Issue: Mexican Theoretical Physical Chemistry Meetings
Volume 112, Issue 22, pages iii–iv, 15 November 2012
How to Cite
(2012), Inside Cover, Volume 112, Issue 22. Int. J. Quantum Chem., 112: iii–iv. doi: 10.1002/qua.24343
- Issue published online: 16 OCT 2012
- Article first published online: 16 OCT 2012
- Cited By
The stable structure of small neutral and singly charged silver bromide clusters is still a subject of debate. In the case of the AgBr2 and AgBr molecules several theoretical approaches yield the same results, while there is no consensus over the ground state structure of the neutral AgBr2 cluster. Using complete active space self-consistent field (CASSCF) and multireference second order perturbation theory, A. Ramírez-Solís reports on page 3559 a new, linear centrosymmetric structure AgBr2 cluster, in disagreement with previous theoretical work. This discrepancy highlights the crucial role played by the quality of the valence atomic basis sets in the calculations of this type of transition metal complex.