Theoretical study of the excitation spectrum of azomethane

Chemical Physics

Volumn 380, Issue 1-3, 2011, Pages 9-16

  Szalay, Péter G ^a   Aquino, Adelia J A ^b   Barbatti, Mario ^c   Lischka, Hans ^b  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^b UNIVERSITY OF VIENNA   (Austria)

^c MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

Azomethane; LVC; UV spectrum

Indexed keywords

EID: 79952190091     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2010.08.013     Document Type: Article

References (64)

1. P.S. Engel Chem. Rev. 80 1980 99
2. E.W.-G. Diau, O.K. Abou-Zied, A.A. Scala, and A.H. Zewail J. Am. Chem. Soc. 120 1998 3245
3. E.W.-G. Diau, and A.H. Zewail ChemPhysChem 4 2003 445
4. S.W. North, C.A. Longfellow, and Y.T. Lee J. Chem. Phys. 99 1993 4423
5. A.S. Bracker, S.W. North, A.G. Suits, and Y.T. Lee J. Chem. Phys. 109 1998 7238
6. D.H. Fairbrother, K.A. Dickens, P.C. Stair, and E. Weitz Chem. Phys. Letters 246 1995 513
7. K.A. Burton, and R.B. Weisman J. Am. Chem. Soc. 112 1990 1804
8. B.K. Andrews, K.A. Burton, and R.B. Weisman J. Chem. Phys. 96 1992 1111
9. P. Cattaneo, and M. Persico J. Am. Chem. Soc. 123 2001 7638 and references therein.
10. B. Sellner, M. Ruckenbauer, I. Stambolić, M. Barbatti, A.J.A. Aquino, and H. Lischka J. Phys. Chem. A 114 2010 8778
11. M.B. Robin, R.R. Hart, and N.A. Kuebler J. Am. Chem. Soc. 89 1967 1564
12. S.S. Collier, D.H. Slater, and J.G. Calvert Photochem. Photobiol. 7 1968 737
13. R. Liu, Q. Cui, K.M. Dunn, and K. Morokuma J. Chem. Phys. 105 1996 2333
14. S. Faraji, H.D. Meyer, and H. Köppel J. Chem. Phys. 129 2008 074311
15. T.S. Venkatesan, S. Mahapatra, H.-D. Meyer, H. Köppel, and L.S. Cederbaum J. Phys. Chem. A 111 2007 1746
16. E. Gindensperger, I. Baldea, J. Frantz, and H. Köppel Chem. Phys. 338 2007 207
17. S. Mahapatra, W. Eisfeld, and H. Köppel Chem. Phys. Lett. 441 2007 7
18. S. Faraji, H. Köppel, W. Eisfeld, and S. Mahapatra Chem. Phys. 347 2008 110
19. M. Barbatti, A.J.A. Aquino, and H. Lischka Phys. Chem. Chem. Phys. 12 2010 4959
20. A. Tajti, G. Fogarasi, and P.G. Szalay ChemPhysChem 10 2009 1603
21. G. Monninger, M. Forderer, P. Gurtler, S. Kalhofer, S. Petersen, L. Nemes, P.G. Szalay, and W. Kratschmer J. Phys. Chem. A 106 2002 5779
22. A. Hazra, and M. Nooijen J. Chem. Phys. 122 2005 204327
23. A. Hazra, and M. Nooijen Phys. Chem. Chem. Phys. 7 2005 1759
24. T. Ichino, S.W. Wren, K.M. Vogelhuber, A.J. Gianola, W.C. Lineberger, and J.F. Stanton J. Chem. Phys. 129 2008 84310
25. E. Grand, K. Klein, J.F. Stanton, T.I. Yacovich, and D.M. Newmark J. Phys. Chem. A 114 2009 1374
26. J.F. Stanton, and M. Okumura Phys. Chem. Chem. Phys. 11 2009 4742
27. H. Köppel, W. Domcke, and L.S. Cederbaum Adv. Chem. Phys. 57 1984 59
28. J.P. Bergsma, P.H. Berens, K.R. Wilson, D.R. Fredkin, and E.J. Heller J. Chem. Phys. 88 1984 612
29. O. Christiansen, H. Koch, and O. Jørgensen Chem. Phys. Lett. 243 1995 409
30. T. Fleig, S. Knecht, and C. Hättig J. Chem. Phys. A 111 2007 5482
31. A.B. Trofimov, and J. Schirmer J. Phys. B: At. Mol. Opt. 28 1995 2299
32. A.B. Trofimov, and J. Schirmer J. Chem. Phys 214 1997 153
33. C. Hättig Phys. Chem. Chem. Phys. 7 2005 59
34. J.F. Stanton, and R.J. Bartlett J. Chem. Phys. 98 1993 7029
35. D.C. Comeau, and R.J. Bartlett Chem. Phys. Lett. 207 1993 414
36. O. Christiansen, H. Koch, and O. Jørgensen J. Chem. Phys. 103 1995 7429
37. H. Koch, and P. Jørgensen J. Chem. Phys. 93 1990 3333
38. A.D. Becke J. Chem. Phys. 98 1993 1372
39. A.D. Becke Phys. Rev. A 38 1988 3098
40. T.H. Dunning J. Chem. Phys. 90 1989 1007
41. R.A. Kendall, T.H. Dunning, and R.J. Harrison J. Chem. Phys. 96 1992 6796
42. D.E. Woon, and T.H. Dunning J. Chem. Phys. 100 1994 2975
43. A. Schäfer, C. Huber, and R. Ahrichs J. Chem. Phys. 100 1994 5829
44. CFOUR, a quantum chemical program package written by J.F. Stanton, J. Gauss, M.E. Harding, P.G. Szalay with contributions from A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, O. Christiansen, M. Heckert, O. Heun, C. Huber, D. Jonsson, J. Jusélius, K. Klein, W.J. Lauderdale, D. Matthews, T. Metzroth, D.P. O'neill, D.R. Price, E. Prochnow, K. Ruud, F. Schiffmann, S. Stopkowicz, A. Tajti, M.E. Varner, J. Vázquez, F. Wang, J.D. Watts and the integral packages MOLECULE (J. Almlöf and P.R. Taylor), PROPS (P.R. Taylor), ABACUS (T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, and J. Olsen), and ecp routines by A.V. Mitin and C. van Wüllen. For the current version, see .
45. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel Chem. Phys. Lett. 162 1989 165
46. C. Hättig J. Chem. Phys. 118 2007 7751
47. SIM, A linear vibronic coupling program by J.F. Stanton, University of Texas at Austin.
48. M. Barbatti, G. Granucci, M. Ruckenbauer, J. Pittner, M. Persico, H. Lischka, NEWTON-X: a package for Newtonian dynamics close to the crossing seam 2007. .
49. M. Barbatti, G. Granucci, M. Persico, M. Ruckenbauer, M. Vazdar, M. Eckert-Maksic, and H. Lischka Photochem. Photobiol. A 190 2007 228
50. J.F. Stanton, J. Chem. Phys. submitted for publication.
51. R.C. Hilborn Am. J. Phys. 50 1982 982
52. A. Tajti, and P.G. Szalay J. Chem. Phys. 131 2009 124104
53. T. Ichino, J. Gauss, and J.F. Stanton J. Chem. Phys. 130 2009 174105
54. R.J. Bartlett R. Yarkony, Modern Electronic Structure Theory vol. 2 1995 World Scientific Singapore 1047
55. J. Gauss P. Schleyer, N. Allinger, T. Clark, J. Gasteiger, P. Kollmann, H.F. Schaefer III, P. Schreiner, Encyclopedia of Computational Chemistry 1998 Wiley New York 615
56. H.J. Monkhorst Int. J. Quantum Chem. S11 1977 421
57. J. Arponen Ann. Phys. 151 1983 311
58. J.F. Stanton J. Chem. Phys. 99 1993 8840
59. J.F. Stanton, and J. Gauss J. Chem. Phys. 100 1994 4695
60. J. Gauss, J.F. Stanton, and R.J. Bartlett J. Chem. Phys. 95 1991 2623
61. S. Mukamel J. Chem. Phys. 77 1982 173
62. P.H. Berens, and K.R. Wilson J. Chem. Phys. 74 1981 4872
63. M. Parac, and S. Grimme Chem. Phys. 292 2003 22
64. M. Döscher, H. Köppel, and P. Szalay J. Chem. Phys. 117 2002 2645