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

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

The main purpose of this study is to characterize the nature of the low-energy singlet excited states of the anthranilic acid homodimer (AA<sub>2</sub>) and their changes (symmetry breaking) caused by deformation of the centrosymmetric, ground state structure of AA<sub>2</sub>...

Full description

Saved in:
Bibliographic Details
Main Authors: Marcin Andrzejak, Joanna Zams, Jakub Goclon, Przemysław Kolek
Format: Article
Language:English
Published: MDPI AG 2024-11-01
Series:Molecules
Subjects:
carboxylic acid dimers
symmetry breaking
ab initio correlated methods: CC2
PC-NEVPT2
one-electron transition density matrix
excited states
Online Access:https://www.mdpi.com/1420-3049/29/23/5562
Tags: Add Tag
No Tags, Be the first to tag this record!

Internet

https://www.mdpi.com/1420-3049/29/23/5562

Similar Items