Mapping of Charge Delocalization Domain in Fluctuating DNA

In this manuscript, we presented a theoretical method which allows one to gain the snapshot of the transient charge delocalization structure of the fluctuating DNA. It avoided the subjective observation on the graphical representations of charge density or molecular orbital. Instead, it is formulaic and programmable. By virtue of it, we built a model for the concept of the so-called delocalized domain, which has been proposed by different experimental scientists so as to interpret the confusing non-monotonic distance dependence of DNA-mediated charge transfer events. We reproduced the non-monotonicity in terms of the delocalized domain and revealed its origin.

Importantly, the model is not complicated at all. One who has basic quantum chemistry knowledge could understand it without difficulty. This makes it easy to be applied on other π-stack systems besides DNA