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A valence state description of the ethylene V state by configuration interaction theory

✍ Scribed by J.A. Ryan; J.L. Whitten

Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
551 KB
Volume
15
Category
Article
ISSN
0009-2614

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✦ Synopsis

A configuration interaction (Cl) treatment of the r(z,n*), V, state of ethylene was carried out in two s'ages. First, on& r and n+ orbit& IKE considered in the Cl 2nd the treatment was found to giw acceptable results for the description of the 3(rr,~*) state but not for the '(~,a*) state. In the second stage, B molecule orbit& were obtained ty transformations which optimized theit interaction trrith indivitiua! ionic components of the '(3,~') wa\zfunction. :qclGon of u+u* excitations in the Cl expansion led to a descripticn of the '(n,n*) state which invoiKd essentially. valence shell molecx'wr orbitals. The calculated Franck-Condon transition energy was 8.02 eV compared to the experimental estimate of 7.65 eV.

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