Time-dependent quantum dynamics studies were performed for the H+HCN reaction using semirigid vibrating rotor target (SVRT) and the pseudo atom-diatom (PAD) models. Total reaction probabilities were calculated from the initial ground state of the reagent. The dynamical result from the SVRT calculation was compared with that from a PAD calculation. The results from the two calculations were found to be close to each other with some differences at high collision energies.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry