Time-dependent rovibronic wavefunctions of diatomic molecules

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During the FY2022, I have concentrated my efforts on the construction of a program based on multiconfiguration theory for simulation the time-dependent wave function of the hydrogen molecular ion (H2+), including the electronic, vibrational, and rotational degrees of freedom. A program which can calculate the rovibronic ground state as well as the time-dependent response to an intense laser field has been essentially completed, and is currently being tested for convergence by varying several parameters such as the number of terms in the partial wave expansion.Together with a student, I have also shown theoretically how the timing of ionization of a nitrogen molecule affects the post-ionization excitation of the nitrogen molecular ion. For the simulation, we used a model where the complete, rovibronic wave function of N2+ was treated (however not including further ionization of N2+).