Electronic fluxes during large amplitude vibrations of single, double and triple bonds

摘要: We present a time-dependent quantum mechanical analysis of electronic fluxes during large amplitude vibrations ethane, ethene and ethyne in the ground state. find that number electrons which participate concerted electron-nuclear decrease from ethane via to ethyne. Different initial conditions different sets “observer planes” monitoring rearrangement are tested demonstrate robustness results. This counter-intuitive result is due similar electron distributions single, double triple bonds along carbon–carbon (CC)-axis at equal CC-distances.