Quantifying partial hole-particle distance at the excited state: A revised version of the DCT index

Chemical Physics Letters 2019

DOI: 10.1016/j.cplett.2018.10.060

A modified version of the DCT index, based on total density analysis and evaluation of the particle-hole distance for a given excited state, which enables the consideration of only the contributions of a user-defined subset of atoms is presented. This index allows one to measure partial charge transfer in parts of molecular systems and can be used to analyze charge transfer in symmetric push-pull systems.

This index (DCTP) has been computed for three families of model symmetric compounds characterized by the presence of a single donor unit and several (2–4) acceptor moieties