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Improved model core potentials for the second‐ and third‐row transition metals
Author(s) -
Lovallo Christopher C.,
Klobukowski Mariusz
Publication year - 2004
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20044
Subject(s) - transition metal , scalar (mathematics) , core (optical fiber) , variety (cybernetics) , core model , relativistic quantum chemistry , physics , atomic physics , chemistry , computational chemistry , materials science , mathematics , geometry , mathematical analysis , optics , catalysis , biochemistry , statistics
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