Overlap population as an index of bond strength in CHnmolecules

Autor:	Michael J. Gallagher, Jack Alster
Rok vydání:	1973
Předmět:	education.field_of_study Bond strength Chemistry Population Biophysics Condensed Matter Physics Bond order Bond-dissociation energy Bond length Crystallography Computational chemistry Single bond Molecule Physical and Theoretical Chemistry education Molecular Biology
Zdroj:	Molecular Physics. 25:649-655
ISSN:	1362-3028 0026-8976
DOI:	10.1080/00268977300100591
Popis:	The CH bond dissociation energy in the CH n molecular series is found to correlate with the Mulliken overlap population, n(C, H). The latter is calculated via an iterative extended Huckel procedure which does not involve any adjustable constants of molecular origin. The correlation is further improved when n(C, H) is divided by the cube of the experimental bond distance and normalized with respect to the CH species.
Databáze:	OpenAIRE
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