Fragmentation dynamics in O$_{2}^{q+}$ and CO$^{q+}$ molecules in intense laser pulses

We investigate influence of non-adiabatic couplings on the dissociation and Coulomb-explosion (CE) dynamics of diatomic molecules in intense laser fields. To identify electronic states that contribute to the molecular dynamics, we first calculate adiabatic potential curves and electric dipole-coupling (DC) elements with the quantum chemistry code GAMESS.\footnote{M. W. Schmidt et al., J. Comput. Chem. 14, 1347-1363(1993)} Next we calculate fragment-kinetic-energy-release (KER) spectra as a function of time and quantum-beat frequency\footnote{M. Magrakvelidze et al., PRA 79, 033410 (2009)} for one molecular potential curve at a time and compare calculated revival times and beat frequencies with experimental data.\footnote{S. De et al., PRA 82, 013408 (2010)} After identifying relevant electronic states we include laser-induced DCs in improved wave-packet propagation calculations including two (or more) electronic states and again compare KER spectra with experimental results.\footnote{Ibid.} We apply this scheme to O$_{2}$ and CO.