ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Moments present a convenient mean to describe molecular connectivity. The method of moments has been used to evaluate the total pi-electron energy Epi, the atomic charge Qr, and the free valence index Fr, in conjugated molecules. Because of practical reasons, only the moments up to some finite order L can be considered. Generally, the coefficients of the expansion of a property in terms of moments depend on L. In order to avoid this dependence, the expansion in terms of orthogonal polynomials has been used. Validity and convergence properties of such a method has been examined. The method has been also applied to some conjugated polymers.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560382426
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