The diabatic surface model is formulated in terms of an effective hamiltonian which can be parametrized in terms of the coulomb and exchange intergrals of Heitler-London Valence Bond Theory. The synchronous and asynchronous concerted pathways for the 2s+ 2s cycloaddition of two ethylene molecules are used as a numerical example to illustrate the utility of the method. © 1988.
Mcdouall, J.J.W., Robb, M.A., Bernardi, F., Olivucci, M. (1988). The diabatic surface method: A model for chemical reactivity. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 167(3-4), 211-216 [10.1016/0166-1280(88)80225-2].
The diabatic surface method: A model for chemical reactivity
Olivucci, Massimo
1988-01-01
Abstract
The diabatic surface model is formulated in terms of an effective hamiltonian which can be parametrized in terms of the coulomb and exchange intergrals of Heitler-London Valence Bond Theory. The synchronous and asynchronous concerted pathways for the 2s+ 2s cycloaddition of two ethylene molecules are used as a numerical example to illustrate the utility of the method. © 1988.
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https://hdl.handle.net/11365/34099
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