AM1* parameters for cobalt and nickel | Zendy

Hakan Kayı | Zendy; Timothy Clark | Zendy

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AM1* parameters for cobalt and nickel

Author(s) -

Hakan Kayı,

Timothy Clark

Publication year - 2009

Publication title -

journal of molecular modeling

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.363

H-Index - 69

eISSN - 1610-2940

pISSN - 0948-5023

DOI - 10.1007/s00894-009-0503-4

Subject(s) - nickel , cobalt , chemistry , atomic orbital , computational chemistry , materials science , crystallography , inorganic chemistry , metallurgy , physics , quantum mechanics , electron

We report the parameterization of AM1 for the elements Co and Ni. The basis sets for both metals contain one set each of s-, p- and d-orbitals. AM1 parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, V, Cr, Co, Ni, Cu, Zn, Br, Zr, Mo and I. The performance and typical errors of AM1 are discussed for Co and Ni and compared with available NDDO Hamiltonians.

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