Computed lifetimes of metastable states of the NO2+ dication.
Based on the ab initio potential energy, spin-orbit coupling, electronic transition dipole moment, and radial nonadiabatic coupling functions, the energy level positions, lifetimes, and radiative transition probabilities (Einstein A coefficients) have been determined for the lowest electronic states of NO2+ using the log-amplitude-phase, stabilization, and complex-scaling methods. The calculated characteristics are in reasonable agreement to the available experimental data, thus, evidencing the reliability of the theoretical predictions for the characteristics unobserved to date. With the exception of the v<or=2 vibrational states of the B 2Sigma+ electronic state, the calculated radiative lifetimes of the excited electronic states are longer than their predissociation lifetimes, hence, accounting for the failure of the attempts which have been made so far to observe any emission from the latter states.
Baková
R
R
Department of Physical and Macromolecular Chemistry, Faculty of Sciences, Charles University, Hlavova 2030, 128 40 Prague 2, Czech Republic.
Fiser
J
J
Sedivcová-Uhlíková
T
T
Spirko
V
V
D003198:Computer Simulation; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D009569:Nitric Oxide / Q000737:chemistry*; D044367:Phase Transition
D009569:Nitric Oxide