Chapter 3: Nuclear Dynamics on Adiabatic Electronic Potential Energy Surfaces

On the very affirmative basis about the accuracy of the adiabatic potential energy surfaces as shown above, one can study the dynamics of nuclear motions on those potential surfaces to explore the dynamical aspects of chemical reactions like rate process and product distribution, which are not determined by the energetics within quantum chemistry. In this class of dynamics, everything begins from Eq. (2.10), which declares that an adiabatic potential energy surface arising from the electronic energy serves as a potential energy function for the nuclei involved…