Three-dimensional ab initio simulation of laser-induced desorption of NO from NiO(1 0 0)

Chemical Physics Letters

Volumn 415, Issue 1-3, 2005, Pages 150-154

  Kröner, Dominik ^a,c   Mehdaoui, Imed ^a,b   Freund, H J ^a   Klüner, Thorsten ^b  

^a FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^b UNIVERSITY OF OLDENBURG   (Germany)

^c UNIVERSITY OF POTSDAM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DESORPTION; LASER APPLICATIONS; MOLECULAR DYNAMICS; NICKEL COMPOUNDS; POTENTIAL ENERGY; QUANTUM THEORY; SURFACE CHEMISTRY;

EXCITED STATE; LASER-INDUCED DESORPTION; POTENTIAL ENERGY SURFACES (PES); QUANTUM WAVE PACKETS;

NITROGEN OXIDES;

EID: 26444537920     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.08.124     Document Type: Article

References (23)

1. H. Guo, P. Saalfrank, and T. Seideman Prog. Surf. Sci. 62 1999 239
2. T. Mull, B. Baumeister, M. Menges, H.-J. Freund, D. Weide, C. Fischer, and P. Andresen J. Chem. Phys. 96 1992 7108
3. S. Thiel, M. Pykavy, T. Klüner, H.-J. Freund, R. Kosloff, and V. Staemmler Phys. Rev. Lett. 87 2001 077601
4. S. Borowski, T. Klüner, and H.-J. Freund J. Chem. Phys. 119 2003 10367
5. T. Klüner, H.-J. Freund, V. Staemmler, and R. Kosloff Phys. Rev. Lett. 80 1998 5208
6. C. Bach, T. Klüner, and A. Groß Chem. Phys. Lett. 376 2003 424
7. J.T. Hoeft, M. Kittel, M. Polcik, S. Bao, R.L. Toomes, J.H. Kang, D.P. Woodruff, M. Pascal, and C.L.A. Lamont Phys. Rev. Lett. 87 2001 086101
8. R. Lindsay, P. Baumgärtel, R. Terborg, O. Schaff, A.M. Brandshaw, and D.P. Woodruff Surf. Sci. 425 1999 L401
9. L. Andersson et. al., MOLCAS version 5.4: Quantum Chemistry Software Department of Theoretical Chemistry, Lund University, Lund, Sweden.
10. I. Mehdaoui, D. Kröner, M. Pykavy, H.-J. Freund, T. Klüner, in preparation.
11. S.F. Boys, and F. Bernardi Mol. Phys. 19 1970 553
12. R. Wichtendahl, M. Rodriguez-Rodrigo, U. Härtel, H. Kuhlenbeck, and H.-J. Freund Surf. Sci. 423 1999 90
13. G. Pacchioni, C.D. Valentin, D. Dominguez-Ariza, F. Illas, T. Bredow, T. Klüner, and V. Staemmler J. Phys.Condens. Matter 16 2004 S2497
14. T. Klüner, S. Thiel, H.-J. Freund, and V. Staemmler Chem. Phys. Lett. 294 1998 413
15. V. Staemmler Theor. Chim. Acta 45 1977 89
16. U. Maier, and V. Staemmler Theor. Chim. Acta 76 1989 95
17. J. Wasilewski Int. J. Quantum Chem. 36 1989 503
18. R. Fink, and V. Staemmler Theor. Chim. Acta 87 1993 129
19. T. Klüner, H.-J. Freund, J. Freitag, and V. Staemmler J. Chem. Phys. 104 1996 10030
20. P.R. Antoniewicz Phys. Rev. B 21 1980 3811
21. M.D. Feit, and J.A. Fleck J. Chem. Phys. 78 1983 301
22. J.W. Gadzuk Surf. Sci. 342 1995 345
23. M. Menges, B. Baumeister, K. Al-Shamery, H.-J. Freund, C. Fischer, and P. Andresen J. Chem. Phys. 101 1994 3318