Journal of the Mass Spectrometry Society of Japan
Online ISSN : 1880-4225
Print ISSN : 1340-8097
ISSN-L : 1340-8097
ORIGINAL PAPERS
Vertical Ionization Energies of Radicals by the Unrestricted MINDO/3 Method
Yukiko Nakajima, Michihiko Ogata, Hiroshi Ichikawa
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1980 Volume 28 Issue 3 Pages 243-247

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Abstract
In searching adequate MO theories for calculation of the sizable system of doublet state, the unrestricted version of MINDO/3 has been examined in various radicals to show that the unrestricted MINDO/3 (UMINDO/3) method has an advantage over the conventional MINDO/3 in that it gives faster geometrical and SCF convergences and more accurate vertical ionization energies for π-conjugate radicals.
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© 1980 by The Mass Spectrometry Society of Japan
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