A mixed quantum-classical treatment in the semirigid vibrating rotor target (SVRT) model in which the radial translational motion of the collision system was treated by classical mechanics while preserving a quantum treatment for the rest of the coordinates was introduced. This mixed quantum-classical SVRT (QC-SVRT) model eliminates the radial coordinate from the quantum treatment of the SVRT model and thus substantially reduces the total number of basis functions required in a quantum treatment for the rest of the coordinates in the SVRT model. As a result, a quantum dynamics study using the SVRT model can be extended to studying reaction systems with heavy translational mass on current workstations with standard memory.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry