Application of Artificial Intelligence Methods to Intramolecular Dynamics Calculations

摘要

The application of artificial intelligence (AI) methods to the determination of intramolecular quantum dynamics for multidimensional systems is described. An AI method based on a physically motivated search algorithm and evaluation function is considered. In both the cases of quantum beats and energy dissipation, the results for the intramolecular vibrational energy redistribution within an eleven-coordinate model system are shown to be accurate with a considerably reduced number of basis states.