Improved model core potentials for the second- and third-row transition metals.
New nonrelativistic and scalar-relativistic pseudopotentials for the second- and third-row transition metals have been developed. These improved Model Core Potentials were used in calculations for a variety of transition metal complexes to test their ability to reproduce experimental structures and vibrational frequencies.
Lovallo
Christopher C
CC
Department of Chemistry, University of Alberta, Edmonton, Alberta, Canada T6G 2G2.
Klobukowski
Mariusz
M