The time-dependent wave packet calculations were studied for state-to-state reaction of Cl+H2 using reaction-product decoupling approach (RPD) method. The calculations were carried out to separate the full wave function into reactant and product components. The reaction probabilities were also presented from the ground state of H2 to specific rovibrational states of ClH. It was demonstrated that the accurate state-to-state reactive scattering results could be obtained from a time-dependent wave packet calculation using the RPD approach.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry