Two methods for implementing angular momentum decoupling approximations in quantum mechanical reactive scattering examined. Applications of both reactive and nonreactive H + H2 collisions indicate that for the most intense individual reactive transitions and for all degeneracy-averaged ones, these decoupling methods (especially the "proper" decoupling method) yield results in good agreement with those of fully-coupled calculations. However, for the less intense reactive transitions and all individual nonreactive transitions, very large errors can result from use of these approximate methods.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces