Article ID Journal Published Year Pages File Type
9590589 Journal of Molecular Structure: THEOCHEM 2005 7 Pages PDF
Abstract
The reaction path Hamiltonian is formulated using the canonical transformation theory of classical mechanics. A method for checking the accuracy of the reaction path approach is presented, being based on the definition of a functional depending on the system Lagrangian. It is shown that the difference between the classical exact and the reaction path Hamiltonian dynamics can be expressed in terms of the potential energy sampled during the corresponding trajectories.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
, ,