XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Concepts of Chemical Bonding from Electron Propagator Theory
J. V. Ortiz
Department of Chemistry and Biochemistry
Auburn University
Auburn, Alabama 36849-5312
U. S. A.
Ab initio electron propagator methods are a means to accurate prediction of electron binding energies of molecules and to the interpretation of spectra on the basis of accessible, one-electron concepts. Ionization operators in Fock space provide the connection between spectra and bonding concepts. Several accurate and computationally efficient self-energy approximations that describe orbital relaxation and electron correlation effects are now at the disposal of computational chemists. Perturbative methods, sometimes used with improved virtual orbitals, have succeeded in providing insights into the electronic structure of nucleic acid fragments and other large, organic molecules. Renormalized methods that are capable of describing qualitatively strong electron-correlation effects have shown the limits of one-electron pictures of spectra for fullerenes and macrocyclic compounds. They also have enabled definitive predictions on free and solvated anions with unusually delocalized patterns of electronic structure.


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