The improvement of coherent switching with decay of mixing (CSDM) method for electronically nonadiabatic dynamics was discussed. The method was tested against accurate quantum mechanical calculations for 12 atom-diatom scattering test cases. It was shown that the CSDM method is the most accurate of the semiclassical trajectory methods tested. It was found that including coherent passages improves the accuracy of the SCDM method but not of the trajectory surface hopping method.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry