Abstract

Anwar S. El-Shahawy

The SCF-CI calculations were made for the singlet and triplet electronic transitions for the adenine molecule and L-ascorbic acid molecule. The charge densities and the bond orders were calculated from the self iterative eigenvectors of the SCF-eigenfunctions for the molecules, cations and anions. Our calculations predict the presence of L-ascorbic acid also in the anionic form in a polar solvent. The electron transfer from adenine as a donor to L-ascorbic acid as an acceptor is absent.

SCF-CI; Electronic; Spectroscopic

[ View HTML Full Text]