Ab initio study of the diatomic fluorides FeF, CoF, NiF, and CuF.
The late-3d transition-metal diatomic fluorides MF = FeF, CoF, NiF, and CuF have been studied using variational multireference (MRCI) and coupled-cluster [RCCSD(T)] methods, combined with large to very large basis sets. We examined a total of 35 (2S+1)|Lambda| states, constructing as well 29 full potential energy curves through the MRCI method. All examined states are ionic, diabatically correlating to M(+)+F(-)((1)S). Notwithstanding the "eccentric" character of the 3d transition metals and the difficulties to accurately be described with all-electron ab initio methods, our results are, in general, in very good agreement with available experimental numbers.
Koukounas
Constantine
C
Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, P.O. Box 64 004, 15710 Zografou, Athens, Greece.
Mavridis
Aristides
A