CNDO/2 Calculations of the Ionization Potentials and Electronic Spectra of Some Unsaturated Hydrocarbons
- 1 March 1975
- journal article
- Published by Oxford University Press (OUP) in Bulletin of the Chemical Society of Japan
- Vol. 48 (3) , 980-984
- https://doi.org/10.1246/bcsj.48.980
Abstract
A modified CNDO/2 method in which local core matrix elements are taken to be empirical parameters is presented. Using this method, the ionization potentials and electronic spectra of some unsatutated hydrocarbons, ethylene, trans-, cis-1,3-butadienes, cyclobutene, cyclopentadiene, benzene and naphthalene, were calculated. The results are in general agreement with the previously available experimental information.This publication has 40 references indexed in Scilit:
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