A valence state description of the ethylene V state by configuration interaction theory
1972; Elsevier BV; Volume: 15; Issue: 1 Linguagem: Inglês
10.1016/0009-2614(72)87031-3
ISSN1873-4448
Autores Tópico(s)Advanced Physical and Chemical Molecular Interactions
ResumoA configuration interaction (Cl) treatment of the 1(Π,Π*), V, state of ethylene was carried out in two stages. First, only Π and Π orbitals were considered in the Cl and the treatment was found to give acceptable results for the description of the 3(Π,Π*) state but not for the 1(Π,Π*) state, in the second stage, a molecular orbitals were obtained by trnsformation which optimized their interaction with individual ionic components of the 1(Π,Π*) wavefunction. Inclusion of a→a excitations in the Cl expansion led to a description of the 1(Π,Π*) state which involved essentially, valence shell molecular orbitals. The calculated Franck-Condon transition energy was 8.02 eV compared to the experimental estimate of 7.65 eV.
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