This work aims to enhance quantum classical trajectory (QCT) calculations for more accurate reactive scattering results.
Develop a framework combining classical reactive scattering methods with Gaussian weights.
Assign Gaussian weights based on integer vibrational actions.
Adjust the width of Gaussian weights for optimal trajectory representation.
Improved accuracy of calculated trajectories in reactive scattering.
Demonstrated potential for better alignment with quantum behavior.
Abstract
In standard QCT calculations, . What if trajectories are assigned Gaussian weights centered on integer vibrational actions of the activated complex and their width is adjusted so ?