Theoretical Foundations Of Purely Semi-Empirical Quantum Chemistry. III. Repulsion Integrals

✍ Scribed by Karl F. Freed

• Publisher: Elsevier Science
• Year: 1974
• Tongue: English
• Weight: 499 KB
• Volume: 24
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(74)85450-3

✦ Synopsis

Results of ab initio calculations of correlation energies

are used to estimate the correlation contribution to true repulsion integrals 7pq_ The one-center frue rpp and the distance dependence of the true -rpq are shown 10 be-in semiquantitative agreement with the empirical resonance integrals used in pi-electron theories. The relationshlp between the true 7pp and the difference between true molecular ionization potentials and electron affinities is also discussed. * Alfred P. Sloan Foundation Fellow.