Electronic quantum fluxes in vibrating symmetric and polar single, double and triple bonds
Berg, Matthias and Paulus, Beate and Bredtmann, Timm – 2016
We investigate electronic quantum fluxes during large amplitude nuclear vibrations of hydrocarbon (HnCCHn), hydrosilicon (HnSiSiHn) and organosilicon (HnSiCHn) compounds with n = 1, 2, 3. The total electronic fluxes are analysed in terms of contributions from localised molecular orbital densities. Furthermore, the vibrationally induced charge transfer in the polar compounds is investigated in terms of the underlying fluxes.