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AM1* parameters for palladium and silver
被引:0
|作者:
Hakan Kayi
Timothy Clark
机构:
[1] Friedrich-Alexander-Universität Erlangen-Nürnberg,Computer
[2] University of Hawaii,Chemie
来源:
关键词:
AM1*;
Palladium parameters;
Semiempirical MO theory;
Silver parameters;
D O I:
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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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