Multistate Energy Decomposition Analysis of Molecular Excited States.

ABSTRACT: A multistate energy decomposition analysis (MS-EDA) method is described to dissect the energy components in molecular complexes in excited states. In MS-EDA, the total binding energy of an excimer or an exciplex is partitioned into a ground-state term, called local interaction energy, and excited-state contributions that include exciton excitation energy, superexchange stabilization, and orbital and configuration-state delocalization. An important feature of MS-EDA is that key intermediate states associated with different energy terms can be variationally optimized, providing quantitative insights into widely used physical concepts such as exciton delocalization and superexchange charge-transfer effects in excited states. By introducing structure-weighted adiabatic excitation energy as the

SUBMITTER: Hettich CP 

PROVIDER: S-EPMC10369419 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature