Electron Dynamics in Molecular Elementary Processes and Chemical Reactions

This account places a particular emphasis on recent progress in the theory and its applications of nonadiabatic electron dynamics chemical science. After brief description fundamental relevance breakdown Born-Oppenheimer approximation, we show examples our extensive systematic application to highlight significance necessity beyond-Born-Oppenheimer chemistry. The subjects presented herewith cover (1) characteristic phenomena arising from dynamics, (2) flow electrons during reactions ionization (3) symmetry breaking possible control emerging multi-dimensional interactions, special example which can cause molecular mirror symmetry, (4) physical mechanism charge separation organic compounds biomolecules, (5) essential roles elementary reaction mechanisms catalytic cycles Mn oxo complexes up Mn4CaO5 water splitting (2H2O ? 4H+ + 4e? O2), (6) bonds huge electronic state fluctuation densely quasi-degenerate manifolds, make chemistry without notion potential energy surfaces, so on. All these materials issues have been chosen because they are not directly resolved by method energetics based time-independent quantum We thus exploring, developing, cultivating new realm beyond paradigm. is closed with scope about simultaneous nuclear wavepacket dynamics. Progress paradigm science presented. that field theoretical chemistry, namely, has initiated developed illustrating some processes, reactions, diffusive states,