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

页码：24526 / 24538

页数：13

共 50 条

[31] NON-ADIABATIC EFFECTS IN COLLINEAR REACTIVE ATOM MOLECULE COLLISIONS
COVENEY, PV
CHILD, MS
ROMELT, J
CHEMICAL PHYSICS LETTERS, 1985, 120 (4-5) : 349 - 355
[32] ABINITIO NON-ADIABATIC VIBRATIONAL ENERGIES OF HYDROGEN MOLECULE ION
WOLNIEWICZ, L
POLL, JD
JOURNAL OF MOLECULAR SPECTROSCOPY, 1978, 72 (02) : 264 - 274
[33] Excitation energy transfer in a bi-chromophoric molecule driven by non-adiabatic molecular dynamics
Burmeister, C. F.
Morozov, D.
Boggio-Pasqua, M.
Grubmueller, H.
Groenhof, G.
EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, 2015, 44 : S87 - S87
[34] On the temperature dependence of electronically non-adiabatic vibrational energy transfer in molecule-surface collisions
Matsiev, Daniel
Li, Zhisheng
Cooper, Russell
Rahinov, Igor
Bartels, Christof
Auerbach, Daniel J.
Wodtke, Alec M.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (18) : 8153 - 8162
[35] A new symmetrical quasi-classical model for electronically non-adiabatic processes: Application to the case of weak non-adiabatic coupling
Cotton, Stephen J.
Miller, William H.
JOURNAL OF CHEMICAL PHYSICS, 2016, 145 (14):
[36] Dissociative electron attachment to 5-bromo-uracil: non-adiabatic dynamics on complex-valued potential energy surfaces
Cornetta, Lucas M.
Martinez, Todd J.
Varella, Marcio T. do N.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 24 (11) : 6845 - 6855
[37] ADIABATIC WAVE-PACKET MOTION ON CONICALLY INTERSECTING POTENTIAL-ENERGY SURFACES - THE CASE OF SO2(1B1-1A2)
MULLER, H
KOPPEL, H
CHEMICAL PHYSICS, 1994, 183 (01) : 107 - 116
[38] Modulation of non-adiabatic alignment of N2 molecule by femtosecond laser pulses
Zheng, Yue
Zhang, Yu-Xuan
Sun, Shao-Hua
Ding, Peng-Ji
Hu, Bi-Tao
Liu, Zuo-Ye
ACTA PHYSICA SINICA, 2023, 72 (06)
[39] Manifestation of non-adiabatic electronic-rotational coupling in radiative transitions between Rydberg states of H-2 molecule
Golubkov, GV
Ivanov, GK
Balashov, EM
OPTIKA I SPEKTROSKOPIYA, 1996, 80 (01): : 33 - 40
[40] Molecular-dynamics simulations of non-adiabatic processes at surfaces
Van Heys, J
Lindenblatt, M
Pehlke, E
PHASE TRANSITIONS, 2005, 78 (9-11) : 773 - 786

← 1 2 3 4 5 →