Excitation and ionization of molecules by a single-mode laser field using a time-dependent approach Original Research Article

We consider procedures for solving the time-dependent Schrödinger equation for the interaction of a single-mode laser field with a molecule, leading to electronic excitation, vibration, dissociation, and ionization. The temporal propagation occurs through application of Real Space Product Formulae, which scale linearly with the number of states and the number of radial mesh points. We extract basic bound-state properties such as potential energy surfaces and transition dipole matrix elements for configuration interaction calculations. Bound-free matrix elements come from electron—molecule scattering programs. We present several examples, including photodissociation of H2+ and pump-probe excitation-ionization of K2.