Abstract
It is frequently considered that valence-bond theory is not easily adapted to provide qualitative descriptions of molecular excited states. No doubt this is often true. However, for some simple systems, there exists an elementary valence-bond counterpart for each molecular orbital description of the excited state. To demonstrate this point, we shall give consideration here to a few types of electronic excitations.
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References
See for example (a) N.J· Turro, Modern Molecular Photochemistry (Benjamin-Cummings) 1978; (b) W.G. Dauben, L. Salem and N.J. Turro, Accounts Chem. Res. 8, 41 (1975).
A.C. Hurley, R.D. Harcourt and P.R. Taylor, Israel J. Chem 19, 215 (1980) use group theoretical projection operators to generate symmetry-adapted wavefunctions for O2.
W. Wu, H. Zhang, B. Braida, S. Shaik, P.C. Hiberty, Theoret. Chem. Acc. 133, 1441 (2014) provide accurate valence-bond studies of the first SÂ =Â 0 spin excited state (the V state) for C2H4.
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Harcourt, R.D. (2016). Excited States. In: Bonding in Electron-Rich Molecules. Lecture Notes in Chemistry, vol 90. Springer, Cham. https://doi.org/10.1007/978-3-319-16676-6_9
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DOI: https://doi.org/10.1007/978-3-319-16676-6_9
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