Chemical Bond and Ab Initio Molecular Calculations
- 15 May 1970
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 52 (10), 5225-5229
- https://doi.org/10.1063/1.1672768
Abstract
The problem of finding a mathematical description of a bond or functional group from a series of wave‐mechanical calculations on molecules containing the bond or group in question is discussed in the light of the success of these concepts in empirical chemistry. Methods for obtaining mathematical descriptions of common features of different molecules from more or less accurate wavefunctions for these molecules are given for different types of descriptions.Keywords
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