In this paper we discuss the quantitative diabatic surface analysis of the surfaces associated with the |2 + 2| cycloaddition of two ethylenes and with the 1,3-dipolar cycloaddition of fulminic acid to acetylene. It is shown that, while the component diabatic surfaces are of similar type, the resulting surfaces can be significantly different. In fact, slight changes in the shape and slope of the two component diabatic surfaces can cause a change in the nature of the critical point.
Fernando, B., Olivucci, M., Robb, M.A. (1986). The relationship between the nature of the critical points and the shape of the diabatic surfaces in multicenter reactions. JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM, 138(1-2), 97-105 [10.1016/0166-1280(86)87011-7].
The relationship between the nature of the critical points and the shape of the diabatic surfaces in multicenter reactions
Olivucci, Massimo;
1986-01-01
Abstract
In this paper we discuss the quantitative diabatic surface analysis of the surfaces associated with the |2 + 2| cycloaddition of two ethylenes and with the 1,3-dipolar cycloaddition of fulminic acid to acetylene. It is shown that, while the component diabatic surfaces are of similar type, the resulting surfaces can be significantly different. In fact, slight changes in the shape and slope of the two component diabatic surfaces can cause a change in the nature of the critical point.
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https://hdl.handle.net/11365/34709
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