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Correlation between ionization potentials and MO energy levels

✍ Scribed by Kenneth B. Wiberg; G.Barney Ellison; C.R. Brundle; N.A. Kuebler

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
211 KB
Volume
41
Category
Article
ISSN
0009-2614

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✦ Synopsis

The vertical iordzaticn potentials from 9-22 eV for ethylene, cycfoprppene, cyclobutene and methylene ~e~apropa~e are correlated with t%e ab initio 431G molecular orbital energies by -IP = 0.772 Ehfo -2.22 with an rms error of 0.2 eV. The result is related to the reorganization and correlation energies.

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