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General Density-Based Index to Analyze Charge Transfer Phenomena: From Models to Butterfly Molecules
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unpublished
We present a new formula and implementation for a descriptor enabling to quantify the electron-hole distance associated to a charge transfer of an optical transition, on the basis of the knowledge of the densities of the electronic ground and excited states. This index is able to define a charge-transfer length even for systems that would be otherwise difficult to treat, like symmetric molecules, while maintaining a very low computational cost and the possibility to be coupled to any method
doi:10.1021/acs.jctc.0c00296.s001
fatcat:3erwwgjgjrftrf45momzdehj4y