A quantitative analysis of light-driven charge transfer processes using voronoi partitioning of time dependent DFT-derived electron densities.

ABSTRACT: An analytical method is presented that provides quantitative insight into light-driven electron density rearrangement using the output of standard time-dependent density functional theory (TD-DFT) computations on molecular compounds. Using final and initial electron densities for photochemical processes, the subtraction of summed electron density in each atom-centered Voronoi polyhedron yields the electronic charge difference, Q^VECD . This subtractive method can also be used with Bader, Mulliken and Hirshfeld charges. A validation study shows Q^VECD to have the most consistent performance across basis sets and good conservation of charge between electronic states. Besides vertical transitions, relaxation processes can be investigated as well. Significant electron trans

SUBMITTER: Rombouts JA 

PROVIDER: S-EPMC6585665 | biostudies-literature | 2017 Jul

REPOSITORIES: biostudies-literature