Ab initio correlation approach to a ferric wheel-like molecular cluster

Details Ab initio correlation approach to a ferric wheel-like molecular cluster Ab initio correlation approach to a ferric wheel-like molecular cluster

2006-04-20

arxiv.org/abs/cond-mat/0604486v1

Eur. Phys. J. B 51, 215-221 (2006)

Physics

Condensed Matter

Materials Science

to be published in EPJB

Scientific paper

10.1140/epjb/e2006-00220-0

We present an ab initio study of electronic correlation effects in a molecular cluster derived from the hexanuclear ferric wheel [LiFe6(OCH3)12-(dbm)6]PF6. The electronic and magnetic properties of this cluster have been studied with all-electron Hartree-Fock, full-potential density functional calculations and multi-reference second-order perturbation theory. For different levels of correlation, a detailed study of the impact of the electronic correlation on the exchange parameter was feasible. As the main result, we found that the influence of the bridge oxygen atoms on the exchange parameter is less intense than the influence of the apical ligand groups, which is due to the geometry of the cluster. With respect to the cluster model approach, the experimental value of the exchange parameter was affirmed.

Affiliated with

Also associated with

No associations

Rating

Ab initio correlation approach to a ferric wheel-like molecular cluster does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Ab initio correlation approach to a ferric wheel-like molecular cluster, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Ab initio correlation approach to a ferric wheel-like molecular cluster will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-67462