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Fox, Marye Anne2
Matsen, F. A.2
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Fox, Marye Anne; Matsen, F. A. – Journal of Chemical Education, 1985
Presents a new view of the electronic structure of pi systems that unifies molecular orbital and valence bond theories. Describes construction of electronic structure diagrams (central to this new view) which demonstrate how configuration interaction can improve qualitative predictions made from simple Huckel theory. (JN)
Descriptors: Chemical Bonding, College Science, Energy, Higher Education
Peer reviewed Peer reviewed
Fox, Marye Anne; Matsen, F. A. – Journal of Chemical Education, 1985
Pi-CI theory is a simple, semi-empirical procedure which (like Huckel theory) treats pi and pseudo-pi orbitals; in addition, electron repulsion is explicitly included and molecular configurations are mixed. Results obtained from application of pi-CI to ethylene are superior to either the Huckel molecular orbital or valence bond theories. (JN)
Descriptors: Chemical Bonding, College Science, Energy, Higher Education