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AM1*parameters for palladium and silver
被引:4
|作者:
Kayi, Hakan
[1
,2
,3
]
Clark, Timothy
[1
,2
]
机构:
[1] Univ Erlangen Nurnberg, Comp Chem Ctr, D-910520 Erlangen, Germany
[2] Univ Erlangen Nurnberg, Interdisciplinary Ctr Mol Mat, D-910520 Erlangen, Germany
[3] Univ Hawaii, Dept Chem, Honolulu, HI 96822 USA
关键词:
AM1*;
Palladium parameters;
Semiempirical MO theory;
Silver parameters;
EFFECTIVE CORE POTENTIALS;
MOLECULAR CALCULATIONS;
SEMIEMPIRICAL METHODS;
PARAMETERS;
OPTIMIZATION;
DENSITY;
APPROXIMATIONS;
MECHANISM;
EXCHANGE;
ELEMENTS;
D O I:
10.1007/s00894-010-0940-0
中图分类号:
Q5 [生物化学];
Q7 [分子生物学];
学科分类号:
071010 ;
081704 ;
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:16
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