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

被引：0
|
作者：
Pourestarabadi, Sedigheh [1 ,2 ]
Dehestani, Maryam [1 ]
机构：
[1] Shahid Bahonar Univ Kerman, Dept Chem, Kerman, Iran
[2] Shahid Bahonar Univ Kerman, Young Researchers Soc, Kerman, Iran
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2023年 / 25卷 / 36期
关键词：
CONICAL INTERSECTIONS; ELECTRONIC STATES; TRANSFORMATION; TRANSITIONS; TERMS;
D O I：
10.1039/d3cp02127k
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
To investigate the potential energy surfaces and the coupling between the adiabatic states of SO(2 )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( 1)A(1 )and 1( 1)B(2) states (the A0 states in Cs symmetry) and 1 (1)A(2 )and 1 B-1(1) states (the A00 states in Cs symme-try) using NACTs and adiabatic-to-diabatic transformation (ADT) angles. Our results confirm reasonable interaction between 1 (1)A(1) and 1 B-1(2) states and strong interaction between 1 (1)A(2) and 1 (1)B(1 )states.
引用
收藏
页码：24526 / 24538
页数：13
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