Tunnelling under a conical intersection: Application to the product vibrational state distributions in the UV photodissociation of phenols

Journal of Chemical Physics

Volumn 134, Issue 19, 2011, Pages

  Dixon, Richard N ^a   Oliver, Thomas A A ^a   Ashfold, Michael N R ^a  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ACTIVE VIBRATION; AT-WAVELENGTH; AVAILABLE ENERGY; COMMON FEATURES; CONICAL INTERSECTION; DYNAMIC MECHANISM; EXCITED STATE LIFETIMES; EXPERIMENTAL DATA; FRANCK-CONDON; GEOMETRIC PHASE; INTRAMOLECULAR VIBRATIONAL REDISTRIBUTIONS; LOWER ENERGIES; MOLECULAR SYMMETRY; NON-RIGID; O-H BOND; QUANTUM DYNAMICS; SUBSTITUTED PHENOL; SYMMETRY CONSTRAINTS; THEORETICAL STUDY; TORSIONAL MODES; UV PHOTODISSOCIATION; VIBRATIONAL STATE DISTRIBUTIONS; VIBRONIC INTERACTIONS; VIBRONIC LEVELS;

CALCULATIONS; CHEMICAL REACTIONS; EXCITED STATES; ORGANIC POLYMERS; PHOTODISSOCIATION; QUANTUM CHEMISTRY; QUANTUM THEORY;

PHENOLS;

PHENOL DERIVATIVE;

ARTICLE; CHEMISTRY; COMPUTER SIMULATION; PHOTOCHEMISTRY; PHOTOLYSIS; QUANTUM THEORY; THERMODYNAMICS; ULTRAVIOLET SPECTROPHOTOMETRY;

COMPUTER SIMULATION; PHENOLS; PHOTOCHEMISTRY; PHOTOLYSIS; QUANTUM THEORY; SPECTROPHOTOMETRY, ULTRAVIOLET; THERMODYNAMICS;

EID: 79957593941     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3585609     Document Type: Article

References (34)

1. M. N. R. Ashfold, G. A. King, D. Murdock, M. G. D. Nix, T. A. A. Oliver, and A. G. Sage, Phys. Chem. Chem. Phys. 12, 1218 (2010). 10.1039/b921706a
2. M. N. R. Ashfold, B. Cronin, A. L. Devine, R. N. Dixon, and M. G. D. Nix, Science 312, 1637 (2006). 10.1126/science.1125436 (Pubitemid 43902659)
3. A. L. Sobolewski and W. Domcke, Chem. Phys. 259, 181 (2000). 10.1016/S0301-0104(00)00203-2
4. A. L. Sobolewski, W. Domcke, C. Dedonder-Lardeux, and C. Jouvet, Phys. Chem. Chem. Phys. 4, 1093 (2002). 10.1039/b110941n
5. A. L. Sobolewski and W. Domcke, J. Phys. Chem. A 105, 9275 (2001). 10.1021/jp011260l
6. Z. G. Lan, W. Domcke, V. Vallet, A. L. Sobolewski, and S. Mahapatra, J. Chem. Phys. 122, 224315 (2005). 10.1063/1.1906218 (Pubitemid 40844883)
7. O. P. J. Vieuxmaire, Z. Lan, A. L. Sobolewski, and W. Domcke. J. Chem. Phys, 129, 224307 (2008). 10.1063/1.3028049
8. C.-M. Tseng, Y. T. Lee, and C.-K. Ni, J. Chem. Phys. 121, 2459 (2004). 10.1063/1.1781153
9. M. G. D. Nix, A. L. Devine, B. Cronin, R. N. Dixon, and M. N. R. Ashfold, J. Chem. Phys. 125, 133318 (2006). 10.1063/1.2353818 (Pubitemid 44522354)
10. C. P. Schick and P. M. Weber, J. Phys. Chem. A 105, 3725 (2001). 10.1021/jp003303o (Pubitemid 35377853)
11. H. D Bist, J. C. D. Brand, and D. R. Williams, J. Mol. Spectrosc. 21, 76 (1966); 10.1016/0022-2852(66)90123-8
12. H. D Bist, J. C. D. Brand, and D. R. Williams, J. Mol. Spectrosc. 24, 402 (1967); 10.1016/0022-2852(67)90104-X
13. H. D Bist, J. C. D. Brand, and D. R. Williams, J. Mol. Spectrosc. 24, 413 (1967). 10.1016/0022-2852(67)90105-1
14. G. Berden, W. L. Meerts, M. Schmitt, and K. Kleinermanns, J. Chem. Phys. 104, 972 (1996). 10.1063/1.470821
15. R. J. Lipert, G. Bermudez, and S. D. Colson, J. Phys. Chem. 92, 3801 (1988). 10.1021/j100324a024
16. A. Sur and P. M. Johnson, J. Chem. Phys. 84, 1206 (1986). 10.1063/1.450512
17. R. J. Lipert and S. D. Colson, J. Phys. Chem. 93, 135 (1989). 10.1021/j100338a030
18. G. A. Pino, A. N. Olfdani, E. Marceca, M. Fujii, S.-I. Ishiuchi, M. Miyazaki, M. Broquier, C. Dedonder, and C. Jouvet, J. Chem. Phys. 133, 124313 (2010). 10.1063/1.3480396
19. The Wilson mode labelling notation provides a convenient way of highlighting the mapping between the parent (phenol) and radical (phenoxyl) modes of vibration and is used throughout.
20. A. L. Devine, M. G. D. Nix, B. Cronin, and M. N. R. Ashfold, Phys. Chem. Chem. Phys. 9, 3749 (2007). 10.1039/b704146b
21. M. N. R. Ashfold, A. L. Devine, R. N. Dixon, G. A. King, M. G. D. Nix, and T. A. A. Oliver, Proc. Natl. Acad. Sci. 105, 12701 (2008). 10.1073/pnas.0800463105
22. G. A. King, A. L. Devine, M. G. D. Nix, D. E. Kelly, and M. N. R. Ashfold, Phys. Chem. Chem. Phys. 2008 10, 6417. 10.1039/b809250h
23. G. A. King, T. A. A. Oliver, M. G. D. Nix, and M. N. R. Ashfold, J. Phys. Chem. A 113, 7984 (2009). 10.1021/jp9031404
24. MOLPRO, a package of ab initio programs designed by H.-J. Werner and P. J. Knowles, version 2010, R. D. Amos, A. Bernhardsson, A. Berning
25. M. G. D. Nix, A. L. Devine, R. N. Dixon, and M. N. R. Ashfold, Chem. Phys. Lett. 463, 305 (2008). 10.1016/j.cplett.2008.08.085
26. C. Ratzer, J. Kpper, D. Spandenberg, and M. Schmitt, Chem. Phys. 283, 153 (2002). 10.1016/S0301-0104(02)00591-8
27. R. J. Le Roy and W.-K. Liu, J. Chem. Phys. 69, 3622 (1978). 10.1063/1.437070
28. G. G. Balint-Kurti, R. N. Dixon, and C. C. Marston, J. Chem. Soc., Faraday Trans. 86, 1741 (1990). 10.1039/ft9908601741
29. 16a 1.
30. B. Cronin, M. G. D. Nix, R. H. Qadiri, and M. N. R. Ashfold, Phys. Chem. Chem. Phys. 6, 5031 (2004). 10.1039/b411589a
31. A. G. Sage, T. A. A. Oliver, D. Murdock, M. B. Crow, G. A. Ritchie, J. N. Harvey, and M. N. R. Ashfold, Phys. Chem. Chem. Phys. 18, 8075 (2011). 10.1039/C0CP02390F
32. Y. Huang and M. Sulkes, Chem. Phys. Lett. 254, 242 (1996). 10.1016/0009-2614(96)00311-9
33. T. A. A. Oliver, G. A. King, and M. N. R. Ashfold, Position matters: competing O-H and N-H photodissociation pathways in hydroxy- and methoxy-substituted indoles, (to be submitted).
34. B. Ward, Spectrochim. Acta Part A 24, 813 (1968). 10.1016/0584-8539(68) 80179-5