Improved model core potentials for the second‐ and third‐row transition metals | Zendy

Lovallo Christopher C. | Zendy; Klobukowski Mariusz | Zendy

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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

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