Collect. Czech. Chem. Commun. 1982, 47, 3371-3374

A theoretical investigation of electron relaxation accompanying core ionization in the symmetry forms of ethylene

Tomáš Ficker

The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 121 38 Prague 2


Relaxation energies accompanying core ionization in the planar and twisted form of the C2H4 molecule have been computed in terms of single orbital contributions by means of the ab initio SCF techniques. It is shown that the 2 eV shift between the core electron binding energies of both symmetry conformers may be attributed to changes in the π-valence electron relaxation when going from the planar to the twisted form of C2H4.