Conical intersections involving the dissociative 1πσ* state in 9H-adenine: A quantum chemical ab initio study

Physical Chemistry Chemical Physics

Volumn 9, Issue 17, 2007, Pages 2075-2084

  Credo Chung, Wilfredo ^a   Lan, Zhenggang ^b   Ohtsuki, Yukiyoshi ^a   Shimakura, Noriyuki ^c   Domcke, Wolfgang ^b   Fujimura, Yuichi ^a  

^a TOHOKU UNIVERSITY   (Japan)

^b TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^c NIIGATA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ADENINE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY; THERMODYNAMICS;

ADENINE; MODELS, MOLECULAR; QUANTUM THEORY; THERMODYNAMICS;

EID: 34347388036     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b618745e     Document Type: Article

References (50)

1. M. Daniels, in Photochemistry and Photobiology of Nucleic Acids, ed., S. Y. Wang,, Academic Press, New York, 1976, vol. 1, p. 23
2. P. R. Callis Annu. Rev. Phys. Chem. 1983 34 329
3. J. Cadet, W. Roth and I. Fischer, in Bioorganic Photochemistry, ed., H. Morrison,, John Wiley & Sons, New York, 1990, vol. 1, p. 1
4. M. Daniels W. Hauswirt Science 1971 171 675
5. C. E. Crespo-Hernández B. Cohen P. M. Hare B. Kohler Chem. Rev. 2004 104 1977
6. G. Herzberg H. C. Longuet-Higgins Discuss. Faraday Soc. 1963 35 77 82
7. W. Domcke, in Conical Intersections: Electronic Structure, Dynamics and Spectroscopy, ed., W. Domcke,,, D. Yarkony, and, H. Köppel,, World Scientific, Singapore, 2004, vol. 15, Ch. 9, p. 396
8. M. Merchan L. Serrano-Andres J. Am. Chem. Soc. 2003 125 8101
9. S. Matsika J. Phys. Chem. A 2004 108 7584
10. C. M. Marian J. Chem. Phys. 2005 122 104314
11. M. Z. Zgierski S. Patchkovskii T. Fujiwara E. Lim J. Phys. Chem. A 2005 109 9384
12. L. Blancafort J. Am. Chem. Soc. 2006 128 210
13. L. Serrano-Andres M. Merchan A. C. Borin Chem.-Eur. J. 2006 12 6559
14. S. Perun A. L. Sobolewski W. Domcke Mol. Phys. 2006 104 1113
15. T. Gustavsson A. Banyasz E. Lazzaroto D. Markovitsi G. Scalmani M. J. Frisch V. Barone R. Improta J. Am. Chem. Soc. 2006 128 607
16. S. Perun A. L. Sobolewski W. Domcke J. Phys. Chem. A 2006 110 13238
17. H. Chen S. Li J. Phys. Chem. A 2005 109 8443
18. S. Perun A. L. Sobolewski W. Domcke J. Am. Chem. Soc. 2005 127 6257
19. S. Brønstedt Nielsen T. I. Solling ChemPhysChem 2005 6 1
20. N. J. Kim G. Jeong Y. S. Kim J. Sung S. K. Kim Y. D. Park J. Chem. Phys. 2000 113 10051
21. S. Ullrich T. Schultz M. Z. Zgierski A. Stolow J. Am. Chem. Soc. 2004 126 2262
22. A. L. Sobolewski W. Domcke C. Dedonder-Lardeux C. Jouvet Phys. Chem. Chem. Phys. 2002 4 1093
23. A. L. Sobolewski W. Domcke Eur. Phys. J. D 2002 20 369
24. S. Perun A. L. Sobolewski W. Domcke Chem. Phys. 2005 313 107
25. H. Langer N. L. Doltsinis Phys. Chem. Chem. Phys. 2004 6 2742
26. H. Langer N. L. Doltsinis D. Marx ChemPhysChem 2005 6 1734
27. M. Zierhut W. Roth I. Fischer Phys. Chem. Chem. Phys. 2004 6 5178
28. I. Hünig C. Plützer K. A. Sefeld D. Löwenich M. Nispel K. Kleinermanns ChemPhysChem 2004 5 1427
29. T. Pancur N. K. Schwalb F. Renth F. Temps Chem. Phys. 2005 313 199
30. S. Ullrich T. Schultz M. Z. Zgierski A. Stolow Phys. Chem. Chem. Phys. 2004 6 2796
31. H. Satzger D. Townsend M. Z. Zgierski S. Patchkovskii S. Ullrich A. Stolow Proc. Natl. Acad. Sci. U. S. A. 2006 103 10196
32. S. S. Xantheas G. J. Atchity S. T. Elbert K. Ruedenberg J. Chem. Phys. 1991 94 8054
33. D. R. Yarkony Acc. Chem. Res. 1998 31 511
34. H. Köppel W. Domcke L. S. Cederbaum Adv. Chem. Phys. 1984 57 59
35. W. Domcke and G. Stock, in Adv. Chem. Phys., ed., I. Prigogine, and, S. A. Rice,, J. Wiley, New York, 1997, vol. 100, pp. 1
36. H. Köppel, in Conical Intersections: Electronic Structure, Dynamics and Spectroscopy, ed., W. Domcke,,, D. Yarkony, and, H. Köppel,, World Scientific, Singapore, 2004, vol. 15, ch. 4, p. 175
37. W. Domcke C. Woywod M. Stengle Chem. Phys. Lett. 1994 226 257
38. T. Pacher L. S. Cederbaum H. Köppel J. Chem. Phys. 1988 89 7367 81
39. MOLPRO is a package of ab initio programs written by H.-J. Werner, P. J. Knowles, M. Schütz, R. Lindh, P. Celani, T. Korona, G. Rauhut, F. R. Manby, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, A. W. Lloyd, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklaß, P. Palmieri, R. Pitzer, U. Schumann, H. Stoll, A. J. Stone, R. Tarroni and T. Thorsteinsson. See http://www.molpro.net/
40. H. C. Longuet-Higgins Adv. Spectrosc. 1961 2 429 472
41. M. V. Berry Proc. R. Soc. London, Ser. A 1984 392 45 57
42. H. J. Werner P. J. Knowles J. Chem. Phys. 1985 82 5053 63
43. P. J. Knowles H.-J. Werner Chem. Phys. Lett. 1985 115 259
44. D. R. Yarkony, in Conical Intersections: Electronic Structure, Dynamics and Spectroscopy, eds., W. Domcke,,, D. Yarkony, and, H. Köppel,, World Scientific, Singapore, 2004, vol. 15, ch. 2, p. 41
45. W. C. Chung, A. Markmann, Y. Ohtsuki, N. Shimakura, W. Domcke, H. Kono and Y. Fujimura, unpublished work
46. V. Vallet Z. Lan S. Mahapatra A. L. Sobolewski W. Domcke J. Chem. Phys. 2005 123 144307
47. Z. Lan W. Domcke V. Vallet A. L. Sobolewski S. Mahapatra J. Chem. Phys. 2005 122 224315
48. D. R. Yarkony J. Phys. Chem. A 2001 105 6277
49. C. A. Mead D. G. Truhlar J. Chem. Phys. 1979 70 2284 2296
50. C. Woywod W. Domcke A. L. Sobolewski H.-J. Werner J. Chem. Phys. 1994 100 1400