Electronic quantum fluxes in vibrating symmetric and polar single, double and triple bonds
Abstract
<p>We investigate electronic quantum fluxes during large amplitude nuclear vibrations of hydrocarbon (H<sub><i>n</i></sub>CCH<sub><i>n</i></sub>), hydrosilicon (H<sub><i>n</i></sub>SiSiH<sub><i>n</i></sub>) and organosilicon (H<sub><i>n</i></sub>SiCH<sub><i>n</i></sub>) compounds with <i>n</i> = 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.</p- Text
- Journal contribution
- Cell Biology
- Physiology
- Space Science
- Environmental Sciences not elsewhere classified
- Biological Sciences not elsewhere classified
- Chemical Sciences not elsewhere classified
- Physical Sciences not elsewhere classified
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- Electronic flux
- electron dynamics
- electron density
- chemical bond
- quantum dynamics
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Last time updated on 12/02/2018
This paper was published in The Francis Crick Institute.
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