Quantum dynamics study of the competing ultrafast intersystem crossing and internal conversion in the channel 3 region of benzene

Journal of Chemical Physics

Volumn 137, Issue 20, 2012, Pages

  Penfold, T J ^a,c   Spesyvtsev, R ^b   Kirkby, O M ^b   Minns, R S ^b,d   Parker, D S N ^b,e   Fielding, H H ^b   Worth, G A ^a  

^a UNIVERSITY OF BIRMINGHAM   (United Kingdom)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

^c EPFL   (Switzerland)

^d UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

^e UNIVERSITY OF HAWAII   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL PROCESS; CONICAL INTERSECTION; FEMTOSECONDS; HOT BAND; INTERNAL CONVERSIONS; INTERSYSTEM CROSSING; OPEN CHANNELS; OSCILLATORY SIGNALS; PHOTOPHYSICS; POTENTIAL SURFACES; QUANTUM DYNAMICS; SINGLET GROUND STATE; THEORETICAL CALCULATIONS; TIME-RESOLVED PHOTOELECTRON SPECTROSCOPY; TIME-SCALES; TRIPLET STATE; ULTRA-FAST; VIBRONIC COUPLING;

EXPERIMENTS; PHOTOELECTRON SPECTROSCOPY; QUANTUM THEORY;

BENZENE;

EID: 84870560887     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4767054     Document Type: Article

References (38)

1. A. Toniolo, A. L. Thompson, and T. Martínez, Chem. Phys. 304, 133 (2004). 10.1016/j.chemphys.2004.04.018
2. I. J. Palmer, I. N. Ragazos, F. Bernardi, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc. 115, 673 (1993). 10.1021/ja00055a042
3. S. Kato, J. Chem. Phys. 88, 3045 (1988). 10.1063/1.454731
4. B. O. Roos, K. Andersson, and M. P. Fülscher, Chem. Phys. Lett. 192, 5 (1992). 10.1016/0009-2614(92)85419-B
5. A. Bernhardsson, N. Forsberg, P.-Å. Malmqvist, and B. O. Roos, J. Chem. Phys. 112, 2798 (2000). 10.1063/1.480854
6. O. Christiansen, J. F. Stanton, and J. Gauss, J. Chem. Phys. 108, 3987 (1998). 10.1063/1.475801
7. L. Lorentzon, P.-Å. Malmqvist, M. P. Fülscher, and B. O. Roos, Theor. Chim. Acta 91, 91 (1995). 10.1007/BF01113865
8. L. T. Scott and M. Jones Jr., Chem. Rev. 72, 181 (1972). 10.1021/cr60276a004
9. D. Bryce-Smith and A. Gilbert, Tetrahedron 32, 1309 (1972). 10.1016/0040-4020(76)85002-8
10. J. Philis, A. Bolovinos, G. Andritsopoulos, E. Pantos, and P. Tsekeris, J. Phys. B 14, 3621 (1981). 10.1088/0022-3700/14/19/013
11. C. S. Parmenter, Adv. Chem. Phys. 22, 365 (1972). 10.1002/9780470143728. ch5
12. M. Clara, T. Hellerer, and H. J. Neusser, Appl. Phys. B 71, 431 (2000). 10.1007/s003400000347
13. E. N. Lassettre, A. Skerbele, M. A. Dillon, and K. J. Ross, J. Chem. Phys. 48, 5066 (1968). 10.1063/1.1668178
14. J. H. Callomon, T. Dunn, and I. Mills, Philos. Trans. R. Soc. London 259, 499 (1966). 10.1098/rsta.1966.0023
15. A. L. Sobolewski, C. Woywod, and W. Domcke, J. Chem. Phys. 98, 5627 (1993). 10.1063/1.464907
16. T. J. Penfold and G. A. Worth, J. Chem. Phys. 131, 064303 (2009). 10.1063/1.3197555
17. D. S. N. Parker, R. S. Minns, T. J. Penfold, G. A. Worth, and H. H. Fielding, Chem. Phys. Lett. 469, 43 (2009). 10.1016/j.cplett.2008.12.069
18. R. S. Minns, D. S. N. Parker, T. J. Penfold, G. A. Worth, and H. H. Fielding, Phys. Chem. Chem. Phys. 12, 15607 (2010). 10.1039/c001671c
19. T. J. Penfold and G. A. Worth, Chem. Phys. 375, 58 (2010). 10.1016/j.chemphys.2010.07.019
20. H. Köppel, W. Domcke, and L. S. Cederbaum, Adv. Chem. Phys. 57, 59 (1984). 10.1002/9780470142813.ch2
21. G. A. Worth, M. H. Beck, A. Jäckle, and H.-D. Meyer, The Heidelberg MCTDH package: A set of programs for multi-dimensional quantum dynamics. Users Guide, Version 8, 2000.
22. C. Cattarius, G. A. Worth, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 115, 2088 (2001). 10.1063/1.1384872
23. A. Markmann, G. A. Worth, and L. S. Cederbaum, J. Chem. Phys. 122, 144320 (2005). 10.1063/1.1867433
24. G. A. Worth, G. Welch, and M. J. Paterson, Mol. Phys. 104, 1095 (2006). 10.1080/00268970500418182
25. A. Berning, M. Schweizer, H.-J. Werner, P. Knowles, and P. Palmeiri, Mol. Phys. 98, 1823 (2000). 10.1080/00268970009483386
26. MCTDH: Basic Theory, Extensions, and Applications to Multidimensional Quantum Dynamics, edited by, H.-D. Meyer, F. Gatti, and, G. A. Worth, (VCH, Weinheim, Germany, 2009).
27. G. A. Worth, The MCTDH Package, Development Version 9.0, 2008.
28. G. H. Atkinson and C. S. Parmenter, J. Mol. Spectrosc. 73, 20 (1978). 10.1016/0022-2852(78)90195-9
29. K. G. Spears and S. A. Rice, J. Chem. Phys. 55, 5561 (1971). 10.1063/1.1675724
30. A. D. G. Nunn, Phys. Chem. Chem. Phys. 12, 15751-15759 (2010). 10.1039/c0cp01723j
31. G. A. Worth, J. Photochem. Photobiol., A 190, 190 (2007). 10.1016/j.jphotochem.2007.01.020
32. L. Goodman, A. G. Ozkabak, and A. N. Thakur, J. Phys. Chem. 95, 9044 (1991). 10.1021/j100176a008
33. See supplementary material at http://dx.doi.org/10.1063/1.4767054 E-JCPSA6-137-046243 for full data set and further graphs.
34. W. J. Buma, J. H. van der Waals, and M. C. Hemert, J. Phys. Chem. 93, 3733 (1990). 10.1063/1.458809
35. J. H. van der Waals, A. M. D. Berghuis, and M. S. de Groot, Mol. Phys. 13, 301 (1967). 10.1080/00268976700101151
36. J. Tatchen, N. Gilka, and C. M. Marian, Phys. Chem. Chem. Phys. 9, 5209 (2007). 10.1039/b706410a
37. L. S. Cederbaum, E. Haller, and W. Domcke, Solid State Commun. 35, 879 (1980). 10.1016/0038-1098(80)91044-3
38. G. A. Worth, R. Carley, and H. H. Fielding, Chem. Phys. 338, 220 (2007). 10.1016/j.chemphys.2007.03.005