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Evaluating the interactions between vibrational modes and electronic transitions using frontier orbital energy derivatives

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By Harry L. Anderson, KIT Campus South
| Royal Society of Chemistry Verified
Evaluating the interactions between vibrational modes and electronic transitions using frontier orbital energy derivatives† Vibrations affect molecular optoelectronic properties, even at zero kelvin. Accounting for these effects using computational modelling is costly, as it requires many calculations at geometries distorted from equilibrium.
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