Restricted open-shell Kohn-Sham theory: Simulation of the pyrrole photodissociation

Journal of Chemical Physics

Volumn 126, Issue 12, 2007, Pages

  Frank, Irmgard ^a   Damianos, Konstantina ^b  

^a UNIVERSITY OF MUNICH   (Germany)

^b LMU München ^*

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; MOLECULAR DYNAMICS; NITROGEN COMPOUNDS; POTENTIAL ENERGY SURFACES; REACTION KINETICS;

FRANCK-CONDON REGION; OPEN-SHELL KOHN-SHAM THEORY; PYRROLE PHOTODISSOCIATION; STATE POTENTIAL ENERGY SURFACE;

PHOTODISSOCIATION;

EID: 34047185382     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2711188     Document Type: Article

References (40)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
3. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
4. M. Parrinello, Solid State Commun. 102, 107 (1997).
5. D. Marx and J. Hutter, in Modern Methods and Algorithms of Quantum Chemistry, NIC Series Vol. 1, edited by J. Grotendorst (Forschungszentrum Jülich, Jülich, 2000), pp. 301-449.
6. I. Frank, J. Hutter, D. Marx, and M. Parrinello, J. Chem. Phys. 108, 4060 (1998).
7. S. Grimm, C. Nonnenberg, and I. Frank, J. Chem. Phys. 119, 11574 (2003).
8. C. Nonnenberg, S. Grimm, and I. Frank, J. Chem. Phys. 119, 11585 (2003).
9. C. Nonnenberg, C. Bräuchle, and I. Frank, J. Chem. Phys. 122, 014311 (2005).
10. S. Grimm, C. Bräuchle, and I. Frank, ChemPhysChem 6, 1943 (2005).
11. C. Nonnenberg, H. Gaub, and I. Frank, ChemPhysChem 7, 1455 (2006).
12. N. L. Doltsinis and D. Marx, Phys. Rev. Lett. 88, 166402 (2002).
13. H. Langer, N. L. Doltsinis, and D. Marx, ChemPhysChem 6, 1734 (2005).
14. M. N. R. Ashfold, B. Cronin, A. L. Devine, R. N. Dixon, and M. G. D. Nix, Science 312, 1637 (2006).
15. A. L. Sobolewski, W. Domcke, C. Dedonder-Lardeux, and C. Jouvet, Phys. Chem. Chem. Phys. 4, 1093 (2002).
16. L. Serrano-Andres, M. Merchan, I. Nebot-Gil, B. O. Roos, and M. Fülscher, J. Am. Chem. Soc. 115, 6184 (1993).
17. O. Christiansen, J. Gauss, J. F. Stanton, and P. Jorgensen, J. Chem. Phys. 111, 525 (1999).
18. B. O. Roos, P.-A. Malmqvist, V. Molina, L. Serrano-Andres, and M. Merchan, J. Chem. Phys. 116, 7526 (2002).
19. A. L. Sobolewski and W. Domcke, Chem. Phys. 259, 181 (2000).
20. V. Vallet, Z. Lan, S. Mahapatra, A. Sobolewski, and W. Domcke, Faraday Discuss. 127, 283 (2004).
21. V. Vallet, Z. Lan, S. Mahapatra, A. L. Sobolewski, and W. Domcke, J. Chem. Phys. 123, 144307 (2005).
22. M. Barbatti, M. Vazdar, A. J. A. Aquino, M. Eckert-Maksic, and H. Lischka, J. Chem. Phys. 125, 164323 (2006).
23. D. A. Blank, S. W. North, and Y. T. Lee, Chem. Phys. 187, 35 (1994).
24. J. Wei, A. Kuczmann, J. Riedel, F. Renth, and F. Temps, Phys. Chem. Chem. Phys. 5, 315 (2003).
25. J. Wei, J. Riedel, A. Kuczmann, F. Renth, and F. Temps, Faraday Discuss. 127, 267 (2004).
26. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
27. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
28. CPMD, Version 3.6, Max-Planck-Institut für Festkörperforschung and IBM Zurich Research Laboratory, 1995.
29. C. C. J. Roothaan, Rev. Mod. Phys. 32, 179 (1960).
30. E. R. Davidson, Chem. Phys. Lett. 21, 565 (1973).
31. S. Goedecker and C. J. Umrigar, Phys. Rev. A 55, 1765 (1997).
32. K. Hirao and H. Nakatsuji, J. Chem. Phys. 59, 1457 (1973).
33. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
34. O. Gunnarsson and B. I. Lundquist, Phys. Rev. B 13, 4274 (1976).
35. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989).
36. H. Lippert, H.-H. Ritze, I. V. Hertel, and W. Radioff, ChemPhysChem 5, 1423 (2004).
37. R. McDiarmid and X. Xing, J. Chem. Phys. 105, 867 (1996).
38. C.-G. Zhan and D. A. Dixon, J. Mol. Spectrosc. 216, 81 (2002).
39. G. B. Bacskay, M. Martoprawiro, and J. C. Mackie, Chem. Phys. Lett. 290, 391 (1998).
40. L. Nygaard, J. T. Nielsen, J. Kirchheimer, G. Maltesen, J. Rastrup-Andersen, and G. O. Sorensen, J. Mol. Struct. 3, 491 (1969).