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Improved model core potentials for the second- and third-row transition metals |
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| Authors: | Lovallo Christopher C Klobukowski Mariusz |
| Affiliation: | Department of Chemistry, University of Alberta, Edmonton, Alberta, Canada T6G 2G2. |
| 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. |
| Keywords: | pseudopotentials model core potentials transition metals relativistic effects vibrational frequencies |
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