The predissociation of the N2+ molecular ion in the C 2 ? + electronic state through the nonadiabatic coupling with the B 2? + electronic state is studied by solving the Schrodinger equation. The predissociation rates are ¨ calculated using Fermi?s golden rule and compared with experimental results. We characterize the dynamics by calculating the nuclear probability density ?(R,t), the nuclear flux density j (R,t), and the two-electron flux density j(r1,r2,t). It is found that at the early dynamics, t 100 fs, Fermi?s golden rule breaks down, while a strong correlation between the electronic and nuclear dynamics is observed. Fourier analyses of the probability and flux densities are also presented and yield insight in their frequency dependency.
Año: 2016
ISSN: 10.1103/PhysRevA.94.053423
Revista: Physical Review A