Electronic Resource
Springer
Theoretical and experimental chemistry
21 (1985), S. 553-556
ISSN:
1573-935X
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The dependence of the resonance integral βij calculated from a new semiempirical formula on the distance between the atoms has been investigated in methods with zero differential overlap. The differences between the results for characteristics of the electronic structure of hydrocarbon molecules in the ordinary and modified methods are insignificant owing to the small difference in βij for the ordinary and modified methods in the region for intramolecular interactions. In the region for intermolecular interactions the new formulas correspond to slower decay of the absolute value of βij than in the CNDO/2 and INDO methods.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00944090
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