Abstract
We develop a method to extract local integrals, that is, integrals defined locally in the linear regime of an arbitrary point in phase space. The individual integral represents a vibrational mode. We also propose an index that quantifies the extent of connection between neighboring local integrals. Those pieces that are smoothly connected over a wide range represent a global structure of phase space. With a six-atomic Lennard-Jones cluster, we show that it is possible to identify which vibrational mode in the potential basin correlates smoothly to that in the area of transition state, which is nothing but a reactive mode. As an application of the method, we attempt to enhance the structural transition by exciting the reactive mode thus found. This method works successfully as shown in numerical calculations.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have