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Abstract
We report a combined experimental (H (Rydberg) atom photofragment translational spectroscopy) and theoretical (ab initio electronic structure and vibronic coupling calculations) study of the effects of symmetry on the photodissociation dynamics of phenols. Ultraviolet photoexcitation to the bound S-1((1)(pi pi)*) state of many phenols leads to some O-H bond fission by tunneling through the barrier under the conical intersection (CI) between the S-1 and dissociative S-2(1(pi sigma)*) potential energy surfaces in the RO-H stretch coordinate. Careful analysis of the total kinetic energy release spectra of the resulting products shows that the radicals formed following S-1
Original language | English |
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Pages (from-to) | 588-598 |
Number of pages | 11 |
Journal | Physical Chemistry Chemical Physics |
Volume | 16 |
Issue number | 2 |
Early online date | 28 Oct 2013 |
DOIs | |
Publication status | Published - 28 Oct 2014 |
Keywords
- PHOTOFRAGMENT TRANSLATIONAL SPECTROSCOPY
- NEAR-UV PHOTOLYSIS
- H-ATOM ELIMINATION
- CONICAL INTERSECTIONS
- ULTRAVIOLET PHOTOLYSIS
- S-1 STATE
- O-H
- PYRROLE
- MOLECULES
- HYDROGEN
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Dive into the research topics of 'Symmetry matters: photodissociation dynamics of symmetrically versus asymmetrically substituted phenols'. Together they form a unique fingerprint.Projects
- 1 Finished
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NEW HORIZONS IN CHEMICAL AND PHOTOCHEMICAL DYNAMICS
Orr-Ewing, A. J. (Principal Investigator) & Ashfold, M. N. R. (Co-Principal Investigator)
1/10/08 → 1/04/14
Project: Research