Electro-protonic dynamics in CH3OH in an intense laser field by the extended multiconfiguration time-dependent Hartree-Fock method

摘要

Recent experimental studies on dissociative ionization processes of hydrocarbon molecules induced by an ultrashort intense laser field revealed that hydrogen atoms and/or protons migrate rapidly within a hydrocarbon molecule. In the present study, in order to describe this migration process theoretically, we have developed a program code called the extended multiconfiguration time-dependent Hartree-Fock (MCTDHF) method [1,2], in which not only the motion of electrons but also the motion of protons is described using time- dependent orbitals. By using the program, we have performed the real-time propagation of the electro-protonic wave function of CH3OH interacting with an ultrashort intense laser pulse and have shown how the electronic and protonic subsystems respond to the laser electric field.