Photochemical ring-opening of cyclohexadiene: quantum wavepacket dynamics on a global Ab Initio potential energy surface

Journal of Physical Chemistry A

Volumn 114, Issue 12, 2010, Pages 4036-4044

  Schonborn J B ^a   Sielk, J ^a   Hartke, B ^a  

^a UNIVERSITY OF KIEL   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO POTENTIAL ENERGY SURFACE; CAS-SCF; CYCLOHEXADIENES; DEGREES OF FREEDOM; EXPERIMENTAL DATA; FULGIDES; MOLECULAR SWITCHES; PRODUCT CONFIGURATION; QUANTUM WAVE PACKETS; RING OPENING; TWO DEGREES OF FREEDOM; ULTRA-FAST;

MECHANICS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; WAVE PACKETS;

POTENTIAL ENERGY SURFACES;

EID: 77950280628     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp909362c     Document Type: Article

References (32)

1. Fuss, W.; Schmid, W. E.; Trushin, S. A. J. Chem. Phys. 2000, 112, 8347-8362.
2. Kosma, K.; Trushin, S.; Fuss, W.; Schmid, W. Phys. Chem. Chem. Phys. 2009, 11, 172-181.
3. Celani, P.; Ottani, S.; Olivucci, M.; Bernardi, F.; Robb, M. A. J. Am. Chem. Soc. 1994, 116, 10141-10151.
4. Celani, P.; Bernardi, F.; Robb, M.; Olivucci, M. J. Phys. Chem. 1996, 100, 19364-19366.
5. Garavelli, M.; Celani, P.; Fato, M.; Bearpark, M.; Smith, B.; Olivucci, M.; Robb, M. J. Phys. Chem. A 1997, 101, 2023-2032.
6. Hofmann, A.; de Vivie-Riedle, R. Chem. Phys. Lett. 2001, 346, 299-304.
7. Hofmann, A.; de Vivie-Riedle, R. J. Chem. Phys. 2000, 112, 5054-5059.
8. Geppert, D.; Seyfarth, L.; de Vivie-Riedle, R. Appl. Phys., B 2004, 79, 987-992.
9. Voll, J.; Kerscher, T.; Geppert, D.; de Vivie-Riedle, R. J. Photochem. Photobiol., A 2007, 190, 352-358.
10. Sellner, B.; Barbatti, M.; Lischka, H. J. Chem. Phys. 2009, 131, 024312.
11. Ge, J.-Y.; Zhang, J. Z. H. J. Chem. Phys. 1998, 108, 1429-1433.
12. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829-5835.
13. Werner, H.-J. MOLPRO, version 2008.1, a package of ab initio programs; 2008. See http://www.molpro.net.
14. Karlström, G.; Lindh, R.; Malmqvist, P.-A Roos, B. O.; Ryde, U.; Veryazov, V.; Widmark, P.-O.; Cossi, M.; Schimmelpfennig, B.; Neogrady, P.; Seijo, L. Comput. Mater. Sci. 2003, 28, 222-239.
15. McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639-5648.
16. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654.
17. Gray, S. K.; Manolopoulos, D. E. J. Chem. Phys. 1996, 104, 7099-7112.
18. Lauvergnat, D.; Nauts, A. J. Chem. Phys. 2002, 116, 8560-8570.
19. von Horsten, H. F.; Rauhut, G.; Hartke, B. J. Phys. Chem. A 2006, 110, 13014-13021.
20. von Horsten, H. F.; Hartke, B. Chem. Phys. 2007, 338, 160-167.
21. Sielk, J.; von Horsten, H. F.; Krüger, F.; Schneider, R.; Hartke, B. Phys. Chem. Chem. Phys. 2009, 11, 463-475.
22. Kosloff, R. In Numerical Grid Methods and Their Applications to SchrödingerEquation; Cerjan, C., Ed.; Kluwer: Dordrecht, 1993; Vol.412; Ch The Fourier Method, p 175.
23. Kosloff, D.; Kosloff, R. J. Comput. Phys. 1983, 52, 35.
24. von Horsten, H. F. Ph.D. Thesis, Quantum dynamics of larger molecules using reduced-dimensional models; University of Kiel: 2008.
25. von Horsten, H. F.; Sielk, J.; Hartke, B. MrPropa - A Quantum Dynamical Wavepacket Propagation Program. See http://www.mrpropa.de.
26. Manolopoulos, D. Talk at the "Charles Coulson Summer School in Theoretical Chemistry"; University of Oxford: Oxford, 1996.
27. Hudock, H.; Levine, B.; Thompson, A.; Satzger, H.; Townsend, D.; Gador, N.; Ullrich, S.; Stolow, A.; Martínez, T. J. Phys. Chem. A 2007, 111, 8500.
28. Gerdy, J.; Dantus, M.; Bowman, R.; Zewail, A. Chem. Phys. Lett. 1990, 171, 1.
29. Hartke, B. Chem. Phys. Lett. 1990, 175, 322-326.
30. Siewertsen, R.; Renth, F.; Temps, F.; Sönnichsen, F. Phys. Chem. Chem. Phys. 2009, 11, 5952-5961.
31. Nenov, A.; Kölle, P.; Robb, M.; de Vivie-Riedle, R. J. Org. Chem. 2010, 75, 123-129.
32. Horenko, I.; Salzmann, C.; Schmidt, B.; Schütte, C. J. Chem. Phys. 2002, 117, 11075-11088.