Abstract
The diabatic surface model as discussed in Part I is illustrated for a model problem of chemical reactivity — the Diels Alder reaction [1]. The transformation to a molecule adapted orthogonal minimum basis (localized orbitals), the explicit form of the Heisenberg hamiltonian, the geometrical properties of the Kij, the nature of the diabatic intersection and the existence and nature of the critical point corresponding to the transition state are illustrated in detail.
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GAUSSIAN 80: J. S. Binkley, R.A. Whiteside, R. Krishnan, R. Seeger, D. J. Defrees, H.B. Schlegel, S. Topiol, L R. Kahn, and J. A. Pople, QCPE 13 (1980), GAUSSIAN 82: Carnegie-Mellon University, J. Binkley, M. Frisch, K. Raghavachari, D. DeFrees, H.B. Schlegel, R. Whiteside, E. Fluder, R. Seeger, and. J. A. Pople.
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© 1989 Kluwer Academic Publishers
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Bernardi, F., Olivucci, M., Robb, M.A. (1989). Adiabatic and Diabatic Surfaces in the Treatment of Chemical Reactivity II an Illustrative Application to the Diels Alder Reaction. In: Beltrán, J., Csizmadia, I.G. (eds) New Theoretical Concepts for Understanding Organic Reactions. NATO ASI Series, vol 267. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-2313-3_6
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DOI: https://doi.org/10.1007/978-94-009-2313-3_6
Publisher Name: Springer, Dordrecht
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