Abstract
The complementarity of MO-and-State and VB correlation diagrams is illustrated by the study of very different reactions. Extended basis ab initio SCF+CI calculations are compared with diabatic and adiabatic VB results for the system Na×+HF→ NaF + H. The efficiency of the VB approach, as well for a qualitative understanding of the reaction mechanism as for obtaining accurate data is outlined. The second example deals with the study of oxygen transfer from Fe(IV)-oxo porphyrins to ethylene yielding ethyleneoxide. The radical character of the reaction is emphasized on the ground of qualitative VB considerations. The inherent complementarity of both approaches is discussed throughout.
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© 1986 D. Reidel Publishing Company
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Sevin, A. (1986). Topology of Potential Energy Surfaces: The Complementarity of mo and VB Approaches. In: Veillard, A. (eds) Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry. NATO ASI Series, vol 176. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4656-9_18
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DOI: https://doi.org/10.1007/978-94-009-4656-9_18
Publisher Name: Springer, Dordrecht
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