Nonlinear normal-mode-scattering-mode transformation
| Autor: | O.E. Polansky, Hans Kupka, C.I. Ivanov, M.D. Girardeau |
|---|---|
| Rok vydání: | 1990 |
| Předmět: |
Chemistry
Scattering Triatomic molecule Coordinate system Avoided crossing Bent molecular geometry General Physics and Astronomy Molecular physics Computational chemistry Normal mode Bound state Physics::Atomic and Molecular Clusters Normal coordinates Physics::Chemical Physics Physical and Theoretical Chemistry |
| Zdroj: | Chemical Physics. 142:403-412 |
| ISSN: | 0301-0104 |
| DOI: | 10.1016/0301-0104(90)80035-v |
| Popis: | A nonlinear transformation between the normal coordinates of an initial bound state of a symmetric bent triatomic molecule and the scattering coordinates of a dissociative state is given. The transformation is appropriate for describing the initial phase of dissociation reactions as well as the receding motion of the dissociating fragments on the repulsive potential surface. This has certain advantages in comparison with a reaction path approach. As an application to a real system, an analytical expression is presented for the nonadiabatic electronic coupling term between states 2B2/2A′ and 2A1/2A′ of the H2O+ molecule, which decomposes into an atom and diatom fragment due to electronic predissociation. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|