Three-dimensional diabatic models for the ππ* → nπ*excited-state decay of uracil derivatives in solution

Theoretical Chemistry Accounts

Volumn 123, Issue 3-4, 2009, Pages 273-286

  Santoro, Fabrizio ^a   Improta, Roberto ^b,c   Barone, Vincenzo ^a  

^a AREA DELLA RICERCA   (Italy)

^b UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^c CNR   (Italy)

Author keywords

Non adiabatic decay; Photoexcitation; Potential energy surfaces; Quantum dynamics; Uracil

Indexed keywords

EID: 84962348936     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-009-0527-y     Document Type: Article

References (71)

1. Wang CH (1985) Spectroscopy of condensed media. Academic Press, New York
2. Fleming GR (1986) Chemical applications of ultrafast spectroscopy. Oxford University, New York
3. A Assion T Baumert M Bergt T Brixner B Kiefer W Seyfried M Strehle G Gerber 1998 Science 282 919
4. Olivucci M, Sinicropi A (2005) Computational Photochemistry. In: Olivucci M (ed) Computational photochemistry, vol 16. Elsevier, Amsterdam
5. A Dreuw M Head-Gordon 2005 Chem Rev 105 4009
6. Andersson K, Roos BO, Yarkony DR (1995) Modern Electronic Structure Theory, vol 1. World Scientific, New York, p 55
7. V Barone R Improta N Rega 2008 Acc Chem Res 41 605
8. R Improta V Barone F Santoro 2007 Angew Chem Int Ed 46 405
9. F Santoro R Improta A Lami J Bloino V Barone 2007 J Chem Phys 126 084509
10. F Santoro A Lami R Improta V Barone 2007 J Chem Phys 126 184102
11. Olivucci M (2004) In: Domcke W, Yarkony DR, Koppel H (eds) Conical intersections, electronic structure, dynamics & spectroscopy. World Scientific, Singapore
12. M Olivucci F Santoro 2008 Angew Chem Int Ed 47 6322
13. A Lami G Villani 2007 Theor Chem Acc 117 755
14. H-D Meyer U Manthe LS Cederbaum 1990 Chem Phys Lett 171 97
15. H Beck A Jäckle G Worth H-D Meyer 2000 Phys Rep 324 1
16. A Raab G Worth H-D Meyer LS Cederbaum 1999 J Chem Phys 110 936
17. WH Miller 2001 J Phys Chem A 105 2942
18. JC Tully 1990 J Chem Phys 93 1061
19. G Granucci M Persico A Toniolo 2001 J Chem Phys 114 10608
20. LM Frutos T Andruniów F Santoro N Ferré M Olivucci 2007 Proc Natl Acad Sci USA 104 7764
21. M Ben-Nun J Quenneville TJ Martínez 2000 J Phys Chem A 104 5161
22. Santoro F, Petrongolo C, Granucci G, Persico M (2000) Chem Phys 259:193;
23. Chem Phys (2000) 261:489
24. A Ferretti G Granucci A Lami M Persico G Villani 1996 J Chem Phys 104 5517
25. M Olivucci A Lami F Santoro 2005 Angew Chem Int Ed 44 5118
26. F Santoro A Lami M Olivucci 2007 Theor Chem Acc 117 1061
27. CE Crespo-Hernandez B Cohen PM Hare B Kohler 2004 Chem Rev 104 1977
28. Crespo-Hernandez CE, Cohen B, Kohler B (2005) Nature 436:1141;
29. Nature (2006) 441:E8
30. S Matsika 2004 J Phys Chem A 108 7584
31. S Perun AL Sobolewski W Domcke 2006 J Phys Chem A 110 13238
32. M Merchán R Gonzalez-Luque T Climent L Serrano-Andrés E Rodriguez M Reguero D Pelaez 2006 J Phys Chem B 110 26471
33. T Gustavsson N Sarkar A Banyasz D Markovitsi R Improta 2007 Photochem Photobiol 83 595
34. T Gustavsson N Sarkar E Lazzarotto D Markovitsi V Barone R Improta 2006 J Phys Chem B 110 12843
35. T Gustavsson A Banyasz E Lazzarotto D Markovitsi G Scalmani MJ Frisch V Barone R Improta 2006 J Am Chem Soc 128 607
36. F Santoro V Barone T Gustavsson R Improta 2006 J Am Chem Soc 128 16312
37. PM Hare C Crespo-Hernandez B Kohler 2007 Proc Natl Acad Sci USA 104 435
38. PM Hare CE Crespo-Hernandez B Kohler 2006 J Phys Chem B 110 18641
39. Y Mercier F Santoro M Reguero R Improta 2008 J Phys Chem B 112 10769
40. T Gustavsson N Sarkar E Lazzarotto D Markovitsi R Improta 2006 Chem Phys Lett 429 551
41. R Improta V Barone 2004 J Am Chem Soc 126 14320
42. R Improta V Barone 2008 Theor Chem Acc 120 491
43. R Improta 2008 Phys Chem Chem Phys 10 2656
44. F Santoro V Barone R Improta 2007 Proc Natl Acad Sci USA 104 9931
45. Santoro F, Barone V, Lami A, Improta R, unpublished results
46. S Miertus E Scrocco J Tomasi 1981 Chem Phys 55 117
47. J Tomasi B Mennucci R Cammi 2005 Chem Rev 105 2999
48. Y He C Wu W Kong 2004 J Phys Chem A 108 943
49. M Chahinian HB Seba B Ancian 1998 Chem Phys Lett 285 337
50. MP Gaigeot M Sprik 2004 J Phys Chem B 108 7458
51. E Gindensperger LS Cederbaum 2007 J Chem Phys 127 124107
52. BE Billinghurst R Yeung GR Loppnow 2006 J Phys Chem A 110 6185
53. Köppel H, Domcke W, Cederbaum LS (2004) In: Domcke W, Yarkony DR, Koppel H (eds) Conical Intersections, Electronic Structure, dynamics & spectroscopy, Chap 7. World Scientific Publishing, Singapore, p 323
54. Köppel H (2004) In: Domcke W, Yarkony DR, Koppel H (eds) Conical Intersections, Electronic Structure, dynamics & spectroscopy, Chap 4. World Scientific Publishing, Singapore, p 175
55. M Caricato F Ingrosso B Mennucci J Tomasi 2005 J Chem Phys 122 154501
56. I Burghardt JT Hynes 2006 J Phys Chem A 110 11411
57. Horng ML, Gardecki JA, Papazyan A, Maroncelli M (1995). J Phy Chem 99:17311
58. A Dreuw M Head-Gordon 2005 Chem Rev 105 4009 4037
59. K Burke J Werschnik EKU Gross 2005 J Chem Phys 123 062206
60. C Adamo V Barone 1999 J Chem Phys 110 6158
61. M Enzerhof GE Scuseria 1999 J Chem Phys 110 5029
62. C Adamo GE Scuseria V Barone 1999 J Chem Phys 111 2889
63. BG Levine C Ko J Quenneville TJ Martínez 2006 Mol Phys 104 1039
64. F Cordova L Joubert Doriol A Ipatov ME Casida C Filippi A Vela 2007 J Chem Phys 127 164111
65. E Tapavicza I Tavernelli U Rothlisberger 2007 Phys Rev Lett 98 023001
66. E Tapavicza I Tavernelli U Rothlisberger C Filippi ME Casida 2008 J Chem Phys 129 124108
67. U Werner R Mitric T Suzuki V Bonacic-Koutecký 2008 Chem Phys 349 319
68. V Barone M Cossi J Tomasi 1997 J Chem Phys 107 3210
69. Kosloff R (1996) In: Wyatt RE, Zhang JZH (eds) Dynamics of molecules and chemical reactions. Marcel Dekker Inc., New York
70. C Lanczos 1950 Res Nat Bur Stand 45 225
71. H Köppel B Schubert 2006 Mol Phys 104 1069