Improved model core potentials for the second- and third-row transition metals

Christopher C Lovallo; Mariusz Klobukowski

doi:10.1002/jcc.20044

Improved model core potentials for the second- and third-row transition metals

J Comput Chem. 2004 Jul 15;25(9):1206-13. doi: 10.1002/jcc.20044.

Authors

Christopher C Lovallo¹, Mariusz Klobukowski

Affiliation

¹ Department of Chemistry, University of Alberta, Edmonton, Alberta, Canada T6G 2G2.

PMID: 15116363
DOI: 10.1002/jcc.20044

Abstract

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.