Abstract
The purpose of this paper is to describe a process for finding a critical point of a function f and a path connecting this critical point to two given points (which are usually local minima of the function). This problem issues from quantum chemistry: the function f represents the energy of a molecule and, given two local minima of f (which correspond to stable molecular states), one looks for a “reaction path” connecting them. Such a path is required to make the variation of f along it the least possible; the highest point on the path being a saddle point (or pass) whose knowledge is of utmost importance reaction rates theory [1].
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© 1981 Springer-Verlag Berlin Heidelberg
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Liotard, D., Penot, JP. (1981). Critical Paths and Passes: Application to Quantum Chemistry. In: Della Dora, J., Demongeot, J., Lacolle, B. (eds) Numerical Methods in the Study of Critical Phenomena. Springer Series in Synergetics, vol 9. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-81703-8_27
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DOI: https://doi.org/10.1007/978-3-642-81703-8_27
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