Electronic quantum fluxes in vibrating symmetric and polar single, double and triple bonds

ABSTRACT

We investigate electronic quantum fluxes during large amplitude nuclear vibrations of hydrocarbon (H_nCCH_n), hydrosilicon (H_nSiSiH_n) and organosilicon (H_nSiCH_n) 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.

GRAPHICAL ABSTRACT

KEYWORDS:

• Electronic flux
• electron dynamics
• electron density
• chemical bond
• quantum dynamics

Acknowledgements

We thank Vincent Pohl, Gunther Hermann and Axel Schild for support and discussions regarding the programs ZIBAmira [57] and Orbkit [56]. We also thank Jhon Fredy Pérez Torres and Edoardo Fertitta for their comments regarding the manuscript. The computing facility of the Freie Universität Berlin (ZEDAT) is gratefully acknowledged for the provision of computer time.

Supplemental data for this article can be accessed at: http://dx.doi.org/10.1080/00268976.2015.1122843.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

Timm Bredtmann acknowledges partial financial support from US Air Force [grant FA9550-12-1-0482].