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Time-slicing of Mother Nature: a method to globally compute electronegativity equalization and orbital charges in bonds

Authors
Journal
Journal of Molecular Structure
0022-2860
Publisher
Elsevier
Publication Date
Volume
300
Identifiers
DOI: 10.1016/0022-2860(93)87039-c
Disciplines
  • Computer Science
  • Mathematics

Abstract

Abstract A new mathematically based model, the “time-slicing of Mother Nature” (TSMN), is presented for computing electronegativity equalization within molecular groups. Compared with other methods such as the localized electronegativity group orbital (LEGO) theory, the mathematically defined TSMN is theoretically more accurate and computationally easier; it guarantees convergence, the speed of computation is optimal in a mathematical sense, it is applicable to branched molecular groups independent of their geometry, and it is numerically stable. The TSMN theory is used to calculate numerous simple and branched hydrocarbons, and lone pair containing molecules; the results are compared with previous calculations and experiment. The TSMN theory is remarkably reliable.

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