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
暂无
中图分类号
学科分类号
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.
引用
收藏
页码:2585 / 2600
页数:15
相关论文
共 50 条
  • [1] AM1*parameters for palladium and silver
    Kayi, Hakan
    Clark, Timothy
    JOURNAL OF MOLECULAR MODELING, 2011, 17 (10) : 2585 - 2600
  • [2] AM1* parameters for gold
    Hakan Kayi
    Journal of Molecular Modeling, 2010, 16 : 1029 - 1038
  • [3] AM1 PARAMETERS FOR SULFUR
    DEWAR, MJS
    YUAN, YC
    INORGANIC CHEMISTRY, 1990, 29 (19) : 3881 - 3890
  • [4] AM1 PARAMETERS FOR PHOSPHORUS
    DEWAR, MJS
    JIE, CX
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1989, 56 : 1 - 13
  • [5] AM1*parameters for gold
    Kayi, Hakan
    JOURNAL OF MOLECULAR MODELING, 2010, 16 (05) : 1029 - 1038
  • [6] AM1 PARAMETERS FOR TIN
    DEWAR, MJS
    HEALY, EF
    KUHN, DR
    HOLDER, AJ
    ORGANOMETALLICS, 1991, 10 (02) : 431 - 435
  • [7] AM1 PARAMETERS FOR ALUMINUM
    DEWAR, MJS
    HOLDER, AJ
    ORGANOMETALLICS, 1990, 9 (02) : 508 - 511
  • [8] AM1 PARAMETERS FOR ZINC
    DEWAR, MJS
    MERZ, KM
    ORGANOMETALLICS, 1988, 7 (02) : 522 - 524
  • [9] AM1* parameters for manganese and iron
    Hakan Kayi
    Timothy Clark
    Journal of Molecular Modeling, 2010, 16 : 1109 - 1126
  • [10] AM1* parameters for bromine and iodine
    Hakan Kayi
    Timothy Clark
    Journal of Molecular Modeling, 2009, 15 : 295 - 308