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Franck–Condon simulation of the photoelectron spectrum of including Duschinsky effects
- Source :
-
Chemical Physics . Jul2005, Vol. 314 Issue 1-3, p317-322. 6p. - Publication Year :
- 2005
-
Abstract
- Abstract: A theoretical method to calculate multidimensional Franck–Condon factors including Duschinsky effects is described and used to simulate the photoelectron spectrum of the anion . Geometry optimizations and harmonic vibrational frequency calculations have been performed on the state of SO2 and state of . Franck–Condon analyses and spectral simulation were carried out on the first photoelectron band of . The theoretical spectra obtained by employing CCSD(T)/6-311+G(2d,p) values are in excellent agreement with the experiment. In addition, the equilibrium geometric parameters, r e(OS)=0.1508±0.0005 nm and θ e(O–S–O)=113.5±0.5°, of the state of , are derived by employing an iterative Franck–Condon analysis procedure in the spectral simulation. [Copyright &y& Elsevier]
- Subjects :
- *SPECTRUM analysis
*QUALITATIVE chemical analysis
*INTERFEROMETRY
*OPTICS
Subjects
Details
- Language :
- English
- ISSN :
- 03010104
- Volume :
- 314
- Issue :
- 1-3
- Database :
- Academic Search Index
- Journal :
- Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 17822950
- Full Text :
- https://doi.org/10.1016/j.chemphys.2005.03.015