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The geometry of the NO2− anion: ab initio calculations and Franck–Condon analysis
- Source :
-
Chemical Physics Letters . Apr2004, Vol. 388 Issue 1-3, p212. 6p. - Publication Year :
- 2004
-
Abstract
- Geometry optimization and harmonic vibrational frequency calculations have been performed on the <f>X˜2A1</f> state of NO2 and <f>X˜1A1</f> state of NO2−. Franck–Condon analyses and spectral simulations were carried out on the NO2(<f>X˜2A1</f>)–NO2−(<f>X˜1A1</f>) photo-detachment process. In addition, the equilibrium geometry parameters, <f>r</f>(NO)=1.248 ± 0.005 A˚ and <f>∠</f>(ONO)=116.8 ± 0.5°, of the <f>X˜1A1</f> state of NO2−, are derived by employing an iterative Franck–Condon analysis procedure in the spectral simulation. Our conclusions regarding the anion geometry suggest a reinterpretation of the results of Woo et al. [Phys. Rev. A 24 (1981) 1380]. [Copyright &y& Elsevier]
- Subjects :
- *ANIONS
*GEOMETRY
*EQUILIBRIUM
*VIBRATIONAL spectra
Subjects
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 388
- Issue :
- 1-3
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 12642807
- Full Text :
- https://doi.org/10.1016/j.cplett.2004.02.094