Non-adiabatic coupling in the potential energy surfaces of SO2 molecule

Sedigheh Pourestarabadi; Maryam Dehestani

doi:10.1039/d3cp02127k

Non-adiabatic coupling in the potential energy surfaces of SO₂ molecule

Phys Chem Chem Phys. 2023 Sep 20;25(36):24526-24538. doi: 10.1039/d3cp02127k.

Authors

Sedigheh Pourestarabadi^{1

2}, Maryam Dehestani¹

Affiliations

¹ Department of Chemistry, Shahid Bahonar University of Kerman, Kerman, Iran. dehestani@uk.ac.ir.
² Young Researchers Society, Shahid Bahonar University of Kerman, Kerman, Iran.

PMID: 37661660
DOI: 10.1039/d3cp02127k

Abstract

To investigate the potential energy surfaces and the coupling between the adiabatic states of SO₂ molecules, it is necessary to consider the non-adiabatic coupling terms (NACTs), where the Born-Oppenheimer approximation breaks down. In this work, we analyze the conical intersections between 1 ¹A₁ and 1 ¹B₂ states (the A' states in C_s symmetry) and 1 ¹A₂ and 1 ¹B₁ states (the A'' states in C_s symmetry) using NACTs and adiabatic-to-diabatic transformation (ADT) angles. Our results confirm reasonable interaction between 1 ¹A₁ and 1 ¹B₂ states and strong interaction between 1 ¹A₂ and 1 ¹B₁ states.