Abstract
Ab initio quantum chemistry has made important advances recently in developing methods1 for the accurate and efficient calculation of the gradient of the potential energy surface, i.e., the derivative of the Born-Oppenheimer electronic energy with respect to nuclear coordinates, for a general molecular system. This has been used most commonly to facilitate the search for transition states, i.e., saddle points on a potential energy surface, but once a saddle point is found it can be used to follow the steepest descent path down from the transition state to reactants and to products. If mass-weighted cartesian coordinates are used, this is the reaction path,2 and the distance along it the (mass-weighted) reaction coordinate.
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References
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Miller, W.H. (1981). Reaction Path Hamiltonian for Polyatomic Systems: Further Developments and Applications. In: Truhlar, D.G. (eds) Potential Energy Surfaces and Dynamics Calculations. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-1735-8_11
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DOI: https://doi.org/10.1007/978-1-4757-1735-8_11
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