Journal article
Vibrational Dynamics of the I3 Radical: A Semiempirical Potential Surface, and Semiclassical Calculation of the Anion Photoelectron Spectrum
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, Vol.103(47), pp.9552-9563
11/25/1999
DOI: 10.1021/jp992596m
Abstract
The semiempirical diatomics in molecules (DIM) approach is used to model the potential surface for ground-state vibration of a linear I3 molecule. We use this system to explore semiclassical methods for treating quantal nuclear vibrations by computing the photoelectron spectrum of I3 - which produces vibrationally excited I3 . We compare semiclassical results with full quantum calculations and experimental results recently reported by Neumark and co-workers. (Taylor, T. R.; Asmis, K.R.; Zanni, M. T.; Neumark, D. M. J. Chem. Phys. 1999, 110, 7607.)
Details
- Title: Subtitle
- Vibrational Dynamics of the I3 Radical: A Semiempirical Potential Surface, and Semiclassical Calculation of the Anion Photoelectron Spectrum
- Creators
- C. J MargulisD. A HornerS BonellaD. F Coker
- Resource Type
- Journal article
- Publication Details
- The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, Vol.103(47), pp.9552-9563
- Publisher
- American Chemical Society
- DOI
- 10.1021/jp992596m
- ISSN
- 1089-5639
- eISSN
- 1520-5215
- Language
- English
- Date published
- 11/25/1999
- Academic Unit
- Chemistry
- Record Identifier
- 9983985919702771
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