Kayi H, Clark T (2009)
Publication Type: Journal article
Publication year: 2009
Publisher: Springer Verlag (Germany)
Book Volume: 15
Pages Range: 295--308
Volume: 15
Issue: 3
Journal Issue: 3
DOI: 10.1007/s00894-008-0419-4
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 dorbitals 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.
APA:
Kayi, H., & Clark, T. (2009). AM1* parameters for bromine and iodine. Journal of Molecular Modeling, 15(3), 295--308. https://doi.org/10.1007/s00894-008-0419-4
MLA:
Kayi, Hakan, and Timothy Clark. "AM1* parameters for bromine and iodine." Journal of Molecular Modeling 15.3 (2009): 295--308.
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