Reactive scattering using the multiconfiguration time-dependent Hartree approximation: General aspects and application to the collinear H+H2→H2+H reaction
✍ Scribed by Jäckle, A.; Meyer, H.-D.
- Book ID
- 120163760
- Publisher
- American Institute of Physics
- Year
- 1995
- Tongue
- English
- Weight
- 603 KB
- Volume
- 102
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.469292
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
scattering matrix elements for the collinear reaction H + H2 ( u) -'Ha ( v') + H are computed using a new time-dependent method based on the Msller operator formulation of scattering theory. Reaction dynamics are determined by the LSTH potential energy surface where attention is focused on two asymp
A new numerical method for quantum collinear chemical reactions using Delves' coordinates is described. The method used R-matrix propagation along the radial coordinate and a Delves'-cartesian coordinate transformation for the R matrix in the asymptotic region. Application is made to the H + H2(n <
It is shown that individual (state-to-state) S-matrix elements can be generated from the 1,l element of the inverse of a small tridiagonal matrix. The tridiagonal matrix is produced via the Lanczos algorithm from discretized integral equations for the amplitude density. The convergence of 1 S,., I\*