Simulation of laser-induced quantum dynamics of the electronic and nuclear motion in the ozone molecule on the attosecond time scale

Abstract

The nonadiabatically coupled dynamics of electrons and nuclei is investigated for the ozone molecule on the attosecond time scale. A coherent superposition of nuclear wave packets located on different electronic states in the Chappuis and in the Hartley bands are created by pump pulses. The multiconfiguration time-dependent Hartree method is used to solve the coupled nuclear quantum dynamics in the framework of the adiabatic separation of the time-dependent Schr\"odinger equation including nonadiabatic couplings. Our nuclear wave-packet calculations demonstrate that the coherence between Hartley state B and one of the Chappuis states (Chappuis 1) is significantly large, while it is almost negligible for the other two cases (between Hartley B and Chappuis 2 or between Chappuis 1 and Chappuis 2). At present we limited our description of the electronic motion to the Franck-Condon region only due to the localization of the nuclear wave packets around this point during the first 5--6 fs.