Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 120, Issue 9, Pages 4207-4215Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1643891
Keywords
-
Ask authors/readers for more resources
The molecular and electronic structures of the V2O4+/0/- species are examined by multireference averaged coupled-pair functional (MR-ACPF) and density functional B3LYP calculations. For all three species, new conformers have been found. Shallow potential energy curves imply high mobility of the oxygen atoms in the neutral and anionic species for which antiferromagnetic coupling of the weakly interacting 3d(V) electrons is found. Good agreement between the MR-ACPF and B3LYP results for the molecular structures and the relative energies of states with different spin multiplicity, as well as for the ionization energy and electron affinity, is observed. For the computation of the height of the transition barriers between different conformers elaborated MR-ACPF calculations are required. (C) 2004 American Institute of Physics.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available