Austin Model 1
Austin Model 1, or AM1, is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Differential Diatomic Overlap integral approximation. Specifically, it is a generalization of the modified neglect of differential diatomic overlap approximation. Related methods are PM3 and the older MINDO.
AM1 was developed by Michael Dewar and co-workers and published in 1985. AM1 is an attempt to improve the MNDO model by reducing the repulsion of atoms at close separation distances. The atomic core-atomic core terms in the MNDO equations were modified through the addition of off-center attractive and repulsive Gaussian functions.
The complexity of the parameterization problem increased in AM1 as the number of parameters per atom increased from 7 in MNDO to 13-16 per atom in AM1.
The results of AM1 calculations are sometimes used as the starting points for parameterizations of forcefields in molecular modelling.
- Dewar, Michael J. S.; Zoebisch, Eve G.; Healy, Eamonn F.; Stewart, James J. P. (1985). "Development and use of quantum mechanical molecular models. 76. AM1: A new general purpose quantum mechanical molecular model". Journal of the American Chemical Society. 107 (13): 3902. doi:10.1021/ja00299a024.
- Dewar, Michael J.S.; Jie, Caoxian; Yu, Jianguo (1993). "SAM1; the first of a new series of general purpose quantum mechanical molecular models". Tetrahedron. 49 (23): 5003. doi:10.1016/S0040-4020(01)81868-8.
- Freire, RO; Rocha, GB; Simas, AM (2005). "Sparkle model for the calculation of lanthanide complexes: AM1 parameters for Eu(III), Gd(III), and Tb(III)". Inorganic Chemistry. 44 (9): 3299–310. doi:10.1021/ic048530+. PMID 15847440.
- Rocha, GB; Freire, RO; Simas, AM; Stewart, JJ (2006). "RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I". Journal of Computational Chemistry. 27 (10): 1101–11. doi:10.1002/jcc.20425. PMID 16691568.
- Leach, Andrew R. (2001). Molecular Modelling. Pearson Education Limited. ISBN 0-582-38210-6.
|This article about theoretical chemistry is a stub. You can help Wikipedia by expanding it.|
|This physical chemistry-related article is a stub. You can help Wikipedia by expanding it.|
|This quantum mechanics-related article is a stub. You can help Wikipedia by expanding it.|