Symmetry Breaking of Electronic Structure upon the π→π* Excitation in Anthranilic Acid Homodimer.

ABSTRACT: The main purpose of this study is to characterize the nature of the low-energy singlet excited states of the anthranilic acid homodimer (AA₂) and their changes (symmetry breaking) caused by deformation of the centrosymmetric, ground state structure of AA₂ towards the geometry of the S₁ state. We employ both the correlated ab initio methods (approximate Coupled Clusters Singles and Doubles-CC2 and CASSCF/NEVPT2) as well as the DFT/TDDFT calculations with two exchange-correlation functionals, i.e., B3LYP and CAM-B3LYP. The composition of the wavefunctions is investigated using the one-electron transition density matrix and difference density maps. We demonstrate that in the case of AA₂, small asymmetric distortions of geometry bring about unproport

SUBMITTER: Andrzejak M 

PROVIDER: S-EPMC11643959 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature