β Scribed by F. A. Gianturco; A. Palma; F. Schneider
No coin nor oath required. For personal study only.
The adiabatic potential energy surfaces (PES) which are most likely to be involved in the elementary mechanism presiding over chargeβexchange and direct inelastic collisions between O~2~ molecules and collimated beams of protons are discussed. The general behavior of Diatomicsβinβmolecule (DIM) model interactions is analyzed in great detail as a function of the molecular vibrational coordinate and of the other internal nuclear coordinates. The general features of the lower two PES are discussed, and the corresponding nonadiabatic coupling terms between these surfaces are also computed and analyzed. These model results turn out to provide very useful indications on the specific dynamical features that are to be considered responsible for the inelastic, vibronic transitions observed in the target molecule during collisional experiments.
π SIMILAR VOLUMES
## Multiconfiiuration SCF and multircferenoe Cl calculations have been performed for the Hz0 molecule in a double-zeta basis for four symmetric geometries, for comparison with fult CI results Unlike single-reference results. the energy errors are almost independent of geometry. allowing unbxased t