Absorption and resonance emission spectra of SO2((X)over-tilde1A1/(C)over-tilde1B2) calculated from ab initio potential energy and transition dipole moment surfaces

被引：27
|
作者：
Xie, DQ
Guo, H [1 ]
Bludsky, O
Nachtigall, P
机构：
[1] Univ New Mexico, Dept Chem, Albuquerque, NM 87131 USA
[2] Sichuan Univ, Dept Chem, Chengdu 610064, Sichuan, Peoples R China
[3] Acad Sci Czech Republ, J Heyrovsky Inst Phys Chem, CR-18223 Prague, Czech Republic
[4] Acad Sci Czech Republ, Ctr Complex Mol Syst & Biomol, CR-18223 Prague 8, Czech Republic
来源：
CHEMICAL PHYSICS LETTERS | 2000年 / 329卷 / 5-6期
基金：
美国国家科学基金会; 中国国家自然科学基金;
关键词：
D O I：
10.1016/S0009-2614(00)01049-6
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：
We report here an analytical fit of the transition dipole moments between (X) over tilde (1)A(1) and (C) over tilde B-1(2) electronic states of SO2 calculated using a high level ab initio method. The absorption spectrum as well as the resonance emission spectra from several low-lying (C) over tilde B-1(2) vibrational levels are calculated using a newly developed ab initio potential energy surface (PES) and the transition dipole functions. The calculated spectra are in semi-quantitative agreement with available experimental data. A strong non-Condon effect is found for the emission spectra. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：503 / 510
页数：8
相关论文
共 50 条
  • [1] Investigation of the potential energy surfaces for the ground (X)over-tilde1A1 and excited (C)over-tilde1B2 electronic states of SO2
    Nachtigall, P
    Hrusák, J
    Bludsky, O
    Iwata, S
    CHEMICAL PHYSICS LETTERS, 1999, 303 (3-4) : 441 - 446
  • [2] Photoabsorption Assignments for the (C)over-tilde1B2 ← (X)over-tilde1A1bronic Transitions of SO2, Using New Ab lnitio Potential Energy and Transition Dipole Surfaces
    Kumar, Praveen
    Jiang, Bin
    Guo, Hua
    Klos, Jacek
    Alexander, Millard H.
    Poirier, Bill
    JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 121 (05): : 1012 - 1021
  • [3] New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground (X)over-tilde1A1 and excited (C)over-tilde1B2(21A′) states of SO2
    Klos, Jacek
    Alexander, Millard H.
    Kumar, Praveen
    Poirier, Bill
    Jiang, Bin
    Guo, Hua
    JOURNAL OF CHEMICAL PHYSICS, 2016, 144 (17):
  • [4] Ab initio calculations and spectral simulation of the SO2+((X)over-tilde2A1)←SO2((X)over-tilde1A1) photoionization process
    Zhang, Xiaowei
    Zheng, Haiyan
    Li, Renzhong
    Liang, Jun
    Cui, Zhifeng
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2007, 822 (1-3): : 122 - 124
  • [5] (X)over-tilde1A1, (a)over-tilde3B1, and (A)over-tilde1B1 states of SiCl2:: Ab initio calculations and simulation of emission spectra
    Chau, FT
    Wang, DC
    Lee, EPF
    Dyke, JM
    Mok, DKW
    JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (25): : 4925 - 4932
  • [6] New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground (X)over-tilde1A1 and excited (C)over-tilde1B2(21A′) states of SO2 (vol 144, 174301, 2016)
    Klos, Jacek
    Alexander, Millard H.
    Kumar, Praveen
    Poirier, Bill
    Jiang, Bin
    Guo, Hua
    JOURNAL OF CHEMICAL PHYSICS, 2016, 144 (20):
  • [7] Ro-vibronic transition intensities for triatomic molecules from the exact kinetic energy operator; electronic spectrum for the (C)over-tilde1B2←(N)over-tilde1A1 transition in SO2
    Zak, Emil J.
    Tennyson, Jonathan
    JOURNAL OF CHEMICAL PHYSICS, 2017, 147 (09):
  • [8] Double proton transfer in the (X)over-tilde1A1 and (A)over-tilde1B2 (π*π) states of the tropolone•HF complex
    Burns, Lori A.
    Murdock, Daniel
    Vaccaro, Patrick H.
    MOLECULAR PHYSICS, 2010, 108 (7-9) : 1171 - 1190
  • [9] Characterization of the (X)over-tilde1A1, and (A)over-tilde1B2 electronic states of titanium dioxide, TiO2
    Wang, Hailing
    Steimle, Timothy C.
    Apetrei, Cristina
    Maier, John P.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2009, 11 (15) : 2649 - 2656
  • [10] Ab initio calculations on the (X)over-tilde2B1 → (X)over-tilde1A1 photoelectron spectrum of thioformaldehyde negative ion
    Guo, Tian
    Xu, Jiangang
    Chen, Yannan
    Ma, Shuangxiong
    Zhang, Yunguang
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2024, 304
12345