Controlling the symmetry breaking charge transfer extent in excited quadrupolar molecules by tuning the locally excited state

Tatyana V Mikhailova; Anatoly I Ivanov

doi:10.1063/5.0193532

Controlling the symmetry breaking charge transfer extent in excited quadrupolar molecules by tuning the locally excited state

J Chem Phys. 2024 Feb 7;160(5):054302. doi: 10.1063/5.0193532.

Authors

Tatyana V Mikhailova¹, Anatoly I Ivanov¹

Affiliation

¹ Volgograd State University, University Avenue 100, Volgograd 400062, Russia.

PMID: 38310475
DOI: 10.1063/5.0193532

Abstract

The effect of a locally excited state on charge transfer symmetry breaking (SBCT) in excited quadrupolar molecules in solutions has been studied. The interaction of a locally excited state and two zwitterionic states is found to either increase or decrease the degree of SBCT depending on the molecular parameters. A strategy on how to adjust the molecular parameters to control the extent of SBCT is presented. The influence of level degeneracy on SBCT is identified and discussed in detail. The level degeneracy is shown to lead to the existence of a hidden dipole moment in excited quadrupolar molecules. Its manifestations in SBCT are analyzed. The main conclusions are consistent with the available experimental data.