An improved CNDO/2 standard parametrization for bromine containing molecules |
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| Authors: | Peter Scharfenberg |
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| Affiliation: | (1) Institut für Wirkstofforschung der Akademie der Wissenschaften der DDR, 1136 DDR, Berlin-Friedrichsfelde;(2) Present address: Institut für Pharmakologische Forschung, A.-Kowalke-Str. 4, 1136 DDR, Berlin-Friedrichsfelde |
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| Abstract: | Bromine parameters are proposed, matching well the standard values of first and second row atoms, as introduced by Pople et al. This is shown by comparisons of geometries, configurations, conformations, and dipole moments, obtained with different approaches. The new parameter set was found in a very simple and efficient way that may also be useful for other tasks, e.g. in non-empirical calculations. |
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| Keywords: | CNDO method bromine compounds parametrization method geometries conformations dipole moments |
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