AM1*parameters for vanadium and chromium

KAYI H., Clark T.

JOURNAL OF MOLECULAR MODELING, cilt.15, sa.10, ss.1253-1269, 2009 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 15 Sayı: 10
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1007/s00894-009-0489-y
  • Dergi Adı: JOURNAL OF MOLECULAR MODELING
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1253-1269
  • Anahtar Kelimeler: AM1*, Chromium parameters, Semiempirical MO-theory, Vanadiumparameters, EFFECTIVE CORE POTENTIALS, MOLECULAR CALCULATIONS, SEMIEMPIRICAL METHODS, PARAMETERS, OPTIMIZATION, CATALYSTS, ELEMENTS, DENSITY
  • Ankara Üniversitesi Adresli: Hayır

Özet

Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements V and Cr. 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, Cu, Zn, Br, Zr, Mo and I. The performance and typical errors of AM1* are discussed for V and Cr and compared with available NDDO Hamiltonians.