Winget P, Horn A, Martin B, Clark T (2003)
Publication Status: Published
Publication Type: Journal article
Publication year: 2003
Publisher: Springer Verlag (Germany)
Book Volume: 9
Pages Range: 408-414
Journal Issue: 6
DOI: 10.1007/s00894-003-0156-7
An extension of the AM1 semiempirical molecular orbital technique, AM1*, is introduced. AM1* uses AM1 parameters and theory unchanged for the elements H, C, N, O and F. The elements P, S and Cl have been reparameterized using an additional set of d orbitals in the basis set and with two-center core-core parameters, rather than the Gaussian functions used to modify the core-core potential in AM1. Voityuk and Rosch's AM1(d) parameters have been adopted unchanged for AM1* with the exception that new core-core parameters are defined for Mo-P, Mo-S and Mo-Cl interactions. Thus, AM1* gives identical results to AM1 for compounds with only H, C, N, O, and F, AM1(d) for compounds containing Mo, H, C, N, O and F only, but differs for molybdenum compounds containing P, S or Cl. The performance and typical errors of AM1* are discussed.
APA:
Winget, P., Horn, A., Martin, B., & Clark, T. (2003). AM1*parameters for phosphorus, sulfur and chlorine. Journal of Molecular Modeling, 9(6), 408-414. https://dx.doi.org/10.1007/s00894-003-0156-7
MLA:
Winget, Paul, et al. "AM1*parameters for phosphorus, sulfur and chlorine." Journal of Molecular Modeling 9.6 (2003): 408-414.
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