On the proton transfer mechanism in ammonia-bridged 7-hydroxyquinoline: A TDDFT molecular dynamics study

Physical Chemistry Chemical Physics

Volumn 11, Issue 22, 2009, Pages 4549-4555

  Guglielmi, Matteo ^a   Tavernelli, Ivano ^a   Rothlisberger, Ursula ^a  

^a EPFL   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

8 QUINOLINOL; AMMONIA; PROTON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY; TIME;

AMMONIA; COMPUTER SIMULATION; MODELS, MOLECULAR; MOLECULAR STRUCTURE; OXYQUINOLINE; PROTONS; QUANTUM THEORY; TIME FACTORS;

EID: 66749162093     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b903136g     Document Type: Article

References (45)

1. M. Chattoraj B. King G. Bublitz S. Boxer Proc. Natl. Acad. Sci. U. S. A. 1996 93 8362
2. A. Sobolewski W. Domcke C. Dedonder-Lardeux C. Jouvet Phys. Chem. Chem. Phys. 2002 4 1093
3. C. Crespo-Hernandez B. Cohen P. Hare B. Kohler Chem. Rev. 2004 104 1977
4. C. Manca C. Tanner S. Leutwyler Int. Rev. Phys. Chem. 2005 24 457
5. D. Oesterhelt Angew. Chem., Int. Ed. Engl. 1976 15 17
6. C. Tanner C. Manca S. Leutwyler Science 2003 302 1736
7. C. Tanner C. Manca S. Leutwyler J. Chem. Phys. 2005 122 204326
8. A. Sobolewski W. Domcke Chem. Phys. Lett. 2000 321 479
9. A. Sobolewski W. Domcke J. Phys. Chem. A 2001 105 9275
10. A. Fernández-Ramos E. Martinínez-Núnez S. A. Vázquez M. A. Ríos C. M. Estévez M. Merchán L. Serrano-Andrés J. Phys. Chem. A 2007 111 5907
11. A. Aquino H. Lischka C. Hättig J. Phys. Chem. A 2005 109 3201
12. R. Car M. Parrinello Phys. Rev. Lett. 1985 55 2471
13. I. Tavernelli U. F. Röhrig U. Rothlisberger Mol. Phys. 2005 103 963
14. I. Tavernelli Phys. Rev. B: Condens. Matter Mater. Phys. 2006 73 094204
15. M. E. Casida C. Jamorski K. C. Casida D. R. Salahub J. Chem. Phys. 1998 108 4439
16. R. J. Cave F. Zhang N. T. Maitra K. Burke Chem. Phys. Lett. 2004 389 39
17. N. T. Maitra F. Zhang R. J. Cave K. Burke J. Chem. Phys. 2004 120 5932
18. Z.-L. Cai K. Sendt J. R. Reimers J. Chem. Phys. 2002 117 5543
19. A. Dreuw J. L. Weisman M. Head-Gordon J. Chem. Phys. 2003 119 2943
20. A. Dreuw M. Head-Gordon J. Am. Chem. Soc. 2004 126 4007
21. S. R. Mercier O. V. Boyarkin A. Kamariotis M. Guglielmi I. Tavernelli M. Cascella U. Rothlisberger T. Rizzo J. Am. Chem. Soc. 2006 128 16938
22. O. V. Prezhdo P. J. Rossky J. Chem. Phys. 1997 107 825
23. M. Ben-Nun J. Quenneville T. J. Martinez J. Phys. Chem. A 2000 104 5161
24. N. L. Doltsinis D. Marx Phys. Rev. Lett. 2002 88 166402
25. E. Tapavicza I. Tavernelli U. Rothlisberger Phys. Rev. Lett. 2007 98 023001
26. E. Tapavicza I. Tavernelli U. Rothlisberger C. Filippi M. E. Casida J. Chem. Phys. 2008 129 124108
27. I. Tavernelli M. Gaigeot R. Vuilleumier C. Stia M. A. H. Penhoat M. F. Politis ChemPhysChem 2008 9 2099
28. L. D. Landau Phys. Z. Sowjet. 1932 2 46
29. C. Zener Proc. R. Soc. London, Ser. A 1932 137 696
30. E. C. G. Stueckelberg Helv. Phys. Acta 1932 5 369
31. CPMD Copyright IBM Corp 1990-2001, Copyright MPI für Festkörperforschung Stuttgart, 1997-2001, http://www.cpmd.org
32. J. Hutter J. Chem. Phys. 2003 118 3928
33. N. Troullier J. L. Martins Phys. Rev. B: Condens. Matter Mater. Phys. 1991 43 8861
34. G. Martyna M. Tuckerman J. Chem. Phys. 1999 110 2810
35. J. P. Perdew K. Burke M. Ernzerhof Phys. Rev. Lett. 1996 77 3865
36. S. Hirata M. Head-Gordon Chem. Phys. Lett. 1999 314 291
37. L. Bernasconi M. Sprik J. Hutter Chem. Phys. Lett. 2004 394 141
38. K. Wynne and R. Hochstrasser, in Electron Transfer - From Isolated Molecules to Biomolecules PT 2, John Wiley & Sons Inc., 605 3rd Ave, New York, NY 10016 USA, 1999, vol. 107 of Advances in Chemical Physics, pp. 263-309
39. O. Christiansen H. Koch P. Jøorgensen Chem. Phys. Lett. 1995 243 409
40. R. Ahlrichs M. Bar M. Haser H. Horn C. Kolmel Chem. Phys. Lett. 1989 162 165
41. F. Weigend M. Häser H. Patzelt R. Ahlrichs Chem. Phys. Lett. 1998 294 143
42. A. Warshel Z. Chu J. Chem. Phys. 1990 93 4003
43. D. Li G. A. Voth J. Phys. Chem. 1991 95 10425
44. M. Tuckerman D. Marx M. Klein M. Parrinello Science 1997 275 817
45. The presented trajectory involves more than 10000 TDDFT energy and force calculations corresponding to the equivalent of three months of computational time on 1024 CPUs on an IBM Blue Gene/L