AM1*parameters for palladium and silver

KAYI H., Clark T.

JOURNAL OF MOLECULAR MODELING, cilt.17, sa.10, ss.2585-2600, 2011 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 17 Sayı: 10
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1007/s00894-010-0940-0
  • Dergi Adı: JOURNAL OF MOLECULAR MODELING
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.2585-2600
  • Anahtar Kelimeler: AM1*, Palladium parameters, Semiempirical MO theory, Silver parameters, EFFECTIVE CORE POTENTIALS, MOLECULAR CALCULATIONS, SEMIEMPIRICAL METHODS, PARAMETERS, OPTIMIZATION, DENSITY, APPROXIMATIONS, MECHANISM, EXCHANGE, ELEMENTS
  • Ankara Üniversitesi Adresli: Hayır

Özet

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.