AM1* parameters for palladium and silver

被引:0
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作者
Hakan Kayi
Timothy Clark
机构
[1] Friedrich-Alexander-Universität Erlangen-Nürnberg,Computer
[2] University of Hawaii,Chemie
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关键词
AM1*; Palladium parameters; Semiempirical MO theory; Silver parameters;
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摘要
We report the parameterization of AM1* for the elements palladium and silver. 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, Mn, Fe, Co, Ni, Cu, Zn, Br, Zr, Mo, Pd, Ag, I and Au. The performance and typical errors of AM1* are discussed for Pd and Ag and compared with the PM6 Hamiltonian.
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页码:2585 / 2600
页数:15
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