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
相关论文
共 48 条
  • [1] Non-adiabatic coupling in the ozone molecule
    Alijah, Alexander
    Lapierre, David
    Tyuterev, Vladimir
    MOLECULAR PHYSICS, 2018, 116 (19-20) : 2660 - 2670
  • [2] The impact of non-adiabatic effects on reaction dynamics: a study based on the adiabatic and non-adiabatic potential energy surfaces of CaH2+
    He, Di
    Li, Wentao
    Li, Quanjiang
    Chen, Shenghui
    Wang, Li
    Liu, Yanli
    Wang, Meishan
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 25 (34) : 22744 - 22754
  • [3] The non-adiabatic effects of NaI molecule
    Yao Hong-Bin
    Zheng Yu-Jun
    ACTA PHYSICA SINICA, 2011, 60 (12)
  • [4] Adiabatic to Diabatic Transformation and Nuclear Dynamics on Diabatic Hamiltonian Constructed by Using Ab Initio Potential Energy Surfaces and Non-adiabatic Coupling Terms for Excited States of Sodium Trimer
    Paul, Amit Kumar
    Ray, Somrita
    Adhikari, Satrajit
    VIBRONIC INTERACTIONS AND THE JAHN-TELLER EFFECT: THEORY AND APPLICATIONS, 2012, 23 : 281 - 299
  • [5] Ab initio determination of potential energy surfaces for the first two UV absorption bands of SO2
    Xie, Changjian
    Hu, Xixi
    Zhou, Linsen
    Xie, Daiqian
    Guo, Hua
    JOURNAL OF CHEMICAL PHYSICS, 2013, 139 (01)
  • [6] The molecular symmetry adapted non-adiabatic coupling terms and diabatic Hamiltonian matrix
    Mukherjee, Saikat
    Bandyopadhyay, Sudip
    Paul, Amit Kumar
    Adhikari, Satrajit
    XXIST INTERNATIONAL SYMPOSIUM ON THE JAHN-TELLER EFFECT 2012, 2013, 428
  • [7] Ab - initio non-adiabatic couplings among three lowest singlet states of H3+: Construction of multisheeted diabatic potential energy surfaces
    Mukherjee, Bijit
    Mukherjee, Saikat
    Adhikari, Satrajit
    XXVII IUPAP CONFERENCE ON COMPUTATIONAL PHYSICS (CCP2015), 2016, 759
  • [8] Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy
    Barbatti, Mario
    Pittner, Jiri
    Pederzoli, Marek
    Werner, Ute
    Mitric, Roland
    Bonacic-Koutecky, Vlasta
    Lischka, Hans
    CHEMICAL PHYSICS, 2010, 375 (01) : 26 - 34
  • [9] A XMS-CASPT2 non-adiabatic dynamics study on pyrrole
    Heindl, Moritz
    Gonzalez, Leticia
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2019, 1155 : 38 - 46
  • [10] Diabatic and adiabatic potential-energy surfaces for azomethane photochemistry
    Cattaneo, P
    Persico, M
    THEORETICAL CHEMISTRY ACCOUNTS, 2000, 103 (05) : 390 - 398
12345