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

✍ Scribed by Christopher C. Lovallo; Mariusz Klobukowski

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
105 KB
Volume
25
Category
Article
ISSN
0192-8651

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✦ Synopsis

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. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1206–1213, 2004

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