Excited state proton transfer and internal conversion in o-hydroxybenzaldehyde: New insights from non-adiabatic ab initio molecular dynamics

Molecular Physics

Volumn 102, Issue 5, 2004, Pages 499-506

  Doltsinis, Nikos L ^a  

^a RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALDEHYDES; CHARGE TRANSFER; CHEMICAL BONDS; DISSOCIATION; ELECTRONS; EQUATIONS OF MOTION; GROUND STATE; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; PROTONS;

ELECTRONIC STATE; INTERNAL CONVERSION (IC); PROTON TRANSFER (PT); SURFACE HOPPING TECHNIQUE;

MOLECULAR DYNAMICS;

EID: 3042738156     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970410001668408     Document Type: Article

References (37)

1. FRIEDBERG, E. C., 2003, Nature, 421, 436.
2. KANG, H., JUNG, B., and KIM, S. K., 2003, J. chem. Phys., 118, 6717.
3. PECOURT, J. M. L., PEON, J., and KOHLER, B., 2001, J. Am. chem. Soc., 123, 10370.
4. REUTHER, A., IGLEV, H., LAENEN, R., and LAUBEREAU, A., 2000, Chem. Phys. Lett., 325, 360.
5. GUSTAVSSON, T., SHARONOV, A., and MARKOVITSI, D., 2002. Chem. Phys. Lett., 351, 195.
6. GUSTAVSSON, T., SHARONOV, A., and MARKOVITSI, D., 2002. Chem. Phys. Lett., 356, 49.
7. LOCHBRUNNER, S., SCHULTZ, T., SCHMITT, M., SHAFFER, J. P., ZGIERSKI, M. Z., and STOLOW, A., 2001, J. chem. Phys., 114, 2519.
8. STOCK, K., BIZJAK, T., and LOCHBRUNNER, S., 2002, Chem. Phys. Lett., 354, 409.
9. SOBOLEWSKI, A. L., and DOMCKE, W., 1994, Chem. Phys., 184, 115.
10. SOBOLEWSKI, A. L., and DOMCKE, W., 1999. J. phys. Chem. A, 103, 4494.
11. SOBOLEWSKI, A. L., and DOMCKE, W., 1999, Phys. Chem. chem. Phys., 1, 3065.
12. SCHEINER, S., 2000, J. phys. Chem., 104, 5898.
13. SOBOLEWSKI, A. L., and DOMCKE, W., 2001, J. phys. Chem. A, 105, 9275.
14. SOBOLEWSKI, A. L., DOMCKE, W., DEDONDER-LARDEUX, C., and JOUVET, C., 2002, Phys. Chem. chem. Phys., 4, 1093.
15. FRANK, I., HUTTER, J., MARX, D., and PARRINELLO, M., 1998, J. chem. Phys., 108, 4060.
16. DOLTSINIS, N. L., and MARX, D., 2002, J. Theor. Comp. Chem., 1, 319.
17. CAR, R., and PARRINELLO, M., 1985, Phys. Rev. Lett., 55, 2471.
18. MARX, D., and HUTTER, J., 2000, Modern Methods and Algorithms of Quantum Chemistry, edited by J. Grotendorst (Jülich: NIC); for downloads see www.theochem.ruhr-uni-bochum.de/go/cprev.html.
19. DOLTSINIS, N. L., and MARX, D., 2002, Phys. Rev. Lett., 88, 166402.
20. DOLTSINIS, N. L., 2002, Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, edited by J. Grotendorst, D. Marx and A. Muramatsu (Jülich: NIC); for downloads see www.fz-juelich.de/nic-series/volume10/ doltsinis.pdf.
21. TULLY, J. C., and PRESTON, R. K., 1971, J. chem. Phys., 55, 562.
22. TULLY, J. C., 1990, J. chem. Phys., 93, 1061.
23. TULLY, J. C., 1998, Classical and Quantum Dynamics in Condensed Phase Simulations, edited by B. J. Berne, G. Ciccotti and D. F. Coker (Singapore: World Scientific).
24. TULLY, J. C., 1998, Modern Methods for Multidimensional Dynamics Computations in Chemistry, edited by D. L. Thompson (Singapore: World Scientific).
25. MÜLLER, U., and STOCK, G., 1997, J. chem. Phys., 107, 6230.
26. HUTTER, J., BALLONE, P., BERNASCONI, M., FOCHER, P., FOIS, E., GOEDECKER, S., MARX, D., PARRINELLO, M., and TUCKERMAN, M., CPMD'3.4, 2001 (Stuttgart: MPI für Festkörperforschung; Zurich: IBM Zurich Research Laboratory).
27. BECKE, A. D., 1988, Phys. Rev. A, 38, 3098.
28. LEE, C., YANG, W., and PARR, R. C., 1988, Phys. Rev. B, 37, 785.
29. TROULUER, N., and MARTINS, J. L., 1991, Phys. Rev. B, 43, 1993.
30. PRESS, W. H., TEUKOLSKY, S. A., VETTERLING, W. T., and FLANNERY, B. P., 1999, Numerical Recipes in Fortran 77, Vol. 1 (Cambridge: Cambridge University Press).
31. CATAÑLAN, J., TORIBIO, F., and ACUÑA, A. U., 1982, J. phys. Chem., 86, 303.
32. NAGAOKA, S., and NAGASHIMA, U., 1989, Chem. Phys., 136, 153.
33. NAGAOKA, S., HIROTA, N., SUMITANI, M., YOSHIHARA. K., LIPCZYNSKA-KOCHANY, E., and IWAMURA, H., 1984, J. Am. chem. Soc., 106, 6913.
34. MORGAN, M. A., ORTON, E., and PIMENTEL, G. C., 1990, J. phys. Chem., 94, 7927.
35. LANGER, H., and DOLTSINIS, N. L., 2003, J. chem. Phys., 118, 5400.
36. HEREK, J. L., PEDERSEN, S., BAÑARES, L., and ZEWAIL, A. H., 1992, J. chem. Phys., 97, 9046.
37. LOCHBRUNNER, S., WURZER, A. J., and RIEDLE, E., 2000, J. chem. Phys., 112, 10699.