Time‐dependent dynamics of electrons and nuclei

摘要: Using the time‐dependent variational principle with a group theoretical coherent state defining wave functions for electrons and nuclei, system of coupled, first‐order, nonlinear differential equations is obtained general molecular system. The form classical Hamiltonian within generalized phase space that allows systematic study processes. approach provides computational framework variety properties such as transition excitation probabilities in atomic collisions, spectra vibrational anharmonicities. basic approximation corresponding to choice single determinantal function nuclei analyzed. Illustrative applications p+H collision process vibrations H2O molecule exhibit good agreement experiment other work.