AM1*parameters for bromine and iodine

KAYI H., Clark T.

JOURNAL OF MOLECULAR MODELING, cilt.15, sa.3, ss.295-308, 2009 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 15 Sayı: 3
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1007/s00894-008-0419-4
  • Dergi Adı: JOURNAL OF MOLECULAR MODELING
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.295-308
  • Anahtar Kelimeler: AM1*, Bromine parameters, Iodine parameters, Semiempirical MO-theory, EFFECTIVE CORE POTENTIALS, GAUSSIAN-BASIS SETS, MOLECULAR-ORBITAL METHODS, COUPLED-CLUSTER SINGLES, TRANSITION-METAL ATOMS, SEMIEMPIRICAL METHODS, ROW ATOMS, PARAMETERS, OPTIMIZATION, ELEMENTS
  • Ankara Üniversitesi Adresli: Hayır

Özet

Our extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements Br and I. The basis sets for both halogens contain a set of d-orbitals as polarization functions. AM1* performs as well as other MNDO-like methods that use d-orbitals in the basis, and better than those that rely on an sp-basis. Thus, AM1* parameters are now available for H, C, N, O and F ( which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, Cu, Zn, Br, Zr, Mo and I.