Multistate vibronic interactions in difluorobenzene radical cations. I. Electronic structure calculations

Journal of Chemical Physics

Volumn 129, Issue 7, 2008, Pages

  Faraji, Shirin ^a   Köppel, Horst ^a  

^a UNIVERSITY OF HEIDELBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE COMPOUNDS; COMPLEXATION; COUPLINGS; ELECTRONIC PROPERTIES; ELECTRONIC STATES; ELECTRONIC STRUCTURE; FLOW INTERACTIONS; INTERSECTIONS; IONIZATION POTENTIAL; POSITIVE IONS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUADRATIC PROGRAMMING; QUANTUM CHEMISTRY; BENZENE; DYNAMICS; NUCLEAR PHYSICS; QUANTUM THEORY;

) ELECTRONIC STATE; AB-INITIO; CATIONIC STATES; CONICAL INTERSECTIONS; COUPLED-CLUSTER CALCULATIONS; COUPLING CONSTANTS; DIFLUOROBENZENE; DYNAMICAL SIMULATIONS; ELECTRONIC-STRUCTURE CALCULATIONS; IONIZATION POTENTIALS; LOW ENERGIES; MULTI MODES; MULTI-STATE; QUADRATIC COUPLINGS; RADICAL CATION; RADICAL CATIONS; STRUCTURE DATA; SYMMETRIC MODES; VIBRONIC COUPLING; VIBRONIC COUPLINGS; VIBRONIC INTERACTIONS; WAVE PACKETS; AB INITIO QUANTUM-DYNAMICAL APPROACH; BENZENE RADICAL CATIONS; ELECTRONIC POPULATION; ELECTRONIC POTENTIAL-ENERGY; ELECTRONIC SPECTRUM; FEMTO-SECONDS; FLUORESCENCE DYNAMICS; HIGH ENERGIES; INTERNAL CONVERSION; MULTI-CONFIGURATION TIME-DEPENDENT HARTREE METHOD; NON ADIABATIC INTERACTIONS; NON-ADIABATIC COUPLINGS; PICOSECONDS; QUANTUM DYNAMICAL; SPECTRAL ENVELOPES; SYSTEM PARAMETERS; TIME SCALING; ULTRA-FAST; VIBRATIONAL DEGREES OF FREEDOM; WAVE PACKET PROPAGATIONS;

ISOMERS;

CATION; FLUOROBENZENE; FREE RADICAL;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; QUANTUM THEORY; VIBRATION; STATIC ELECTRICITY;

ALGORITHMS; CATIONS; COMPUTER SIMULATION; ELECTRONS; FLUOROBENZENES; FREE RADICALS; MODELS, CHEMICAL; QUANTUM THEORY; VIBRATION; STATIC ELECTRICITY;

EID: 50249139631     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2958915     Document Type: Article

References (70)

1. G. Herzberg and H. C. Longuet-Higgins, Discuss. Faraday Soc. 35, 77 (1963).
2. T. Carrington, Faraday Discuss. Chem. Soc. 53, 27 (1972).
3. I. B. Bersuker and V. Z. Polinger, Vibronic Interactions in Molecules and Crystals (Springer, Berlin, 1989).
4. H. Köppel, W. Domcke, and L. S. Cederbaum, Adv. Chem. Phys. 57, 59 (1984).
5. D. R. Yarkony, Rev. Mod. Phys. 68, 985 (1996).
6. M. Klessinger and J. Michl, Excited States and Photochemistry of Organic Molecules (VCH, New York, 1995).
7. F. Bernardi, M. Olivucci, and M. Robb, Chem. Soc. Rev. 25, 321 (1996).
8. H. Köppel and W. Domcke, in Encyclopedia of Computational Chemistry, edited by, P. von Ragú Schleyer, (Wiley, New York, 1998), p. 3166.
9. Y. Haas, M. Klessinger, and S. Zilberg, Chem. Phys. 259, 121 (2000).
10. Conical Intersections: Electronic Structure, Dynamics and Spectroscopy edited by, W. Domcke, D. R. Yarkony, and, H. Köppel, (Word Scientific, Singapore, 2004).
11. R. Englman, The Jahn-Teller Effect in Molecules and Crystals (Wiley, New York, 1972).
12. T. Miller and V. E. Bondybey, in Molecular Ions: Spectroscopy, Structure and Chemistry (North-Holland, Amsterdam, 1983), p. 201.
13. J. Eiding, R. Schneider, W. Domcke, H. Köppel, and W. von Niessen, Chem. Phys. Lett. 177, 3 (1991).
14. H. Köppel, L. S. Cederbaum, and W. Domcke, J. Chem. Phys. 89, 2023 (1988).
15. K. Muller-Dethlefs and J. B. Peel, J. Chem. Phys. 111, 10550 (1999).
16. M. Döscher and H. Köppel, Chem. Phys. 225, 93 (1997).
17. H. Köppel, I. M. Döscher, I. Bâldea, H.-D. Meyer, and P. Szalay, J. Chem. Phys. 117, 2657 (2002).
18. P. M. Johnson, J. Chem. Phys. 117, 9991 (2002).
19. P. M. Johnson, J. Chem. Phys. 117, 10001 (2002).
20. B. E. Applegate and T. A. Miller, J. Chem. Phys. 117, 10654 (2002).
21. M. Allan, J. P. Maier, and O. Marthaler, Chem. Phys. 26, 131 (1977).
22. C. Cossart-Magos, D. Cossart, and S. Leach, Mol. Phys. 37, 793 (1979).
23. C. Cossart-Magos, D. Cossart, and S. Leach, Chem. Phys. 41, 375 (1979).
24. V. E. Bondybey, T. J. Sears, J. H. English, and T. A. Miller, J. Chem. Phys. 73, 2063 (1980).
25. T. J. Sears, T. A. Miller, and V. E. Bondybey, J. Am. Chem. Soc. 103, 326 (1981).
26. C. Cossart-Magos, D. Cossart, S. Leach, J. P. Maier, and L. Misev, J. Chem. Phys. 78, 3673 (1983).
27. G. Dujardin and S. Leach, J. Chem. Phys. 79, 658 (1983).
28. D. Klapstein, S. Leutwyler, and J. P. Maier, Mol. Phys. 51, 413 (1984).
29. D. Winkoun, D. Champoulard, G. Dujardin, and S. Leach, Can. J. Phys. 62, 1361 (1984).
30. K. Walter, K. Schern, and U. Boesl, J. Phys. Chem. 95, 1188 (1991).
31. R. Anand, J. E. LeClaire, and P. M. Johnson, J. Phys. Chem. A 1999, 2618 (1999).
32. C. H. Kwon, H. L. Kim, and M. S. Kim, J. Chem. Phys. 116, 10367 (2002).
33. I. Bâldea, J. Franz, P. Szalay, and H. Köppel, Chem. Phys. 329, 65 (2006).
34. I. Bâldea, J. Franz, and H. Köppel, J. Mol. Struct. 838, 94 (2007).
35. E. Gindensperger, I. Bâldea, J. Franz, and H. Köppel, Chem. Phys. 338, 207 (2007).
36. V. P. Vysotsky, G. E. Salnikov, and L. N. Shchegoleva, Int. J. Quantum Chem., Symp. 100, 469 (2004).
37. M. Döscher, H. Köppel, and P. Szalay, J. Chem. Phys. 117, 2645 (2002).
38. J. P. Maier, in Kinetics of Ion-Molecule Reactions (Plenum, New York, 1979).
39. O. Braitbart, E. Castellucci, G. Dujardin, and S. Leach, J. Phys. Chem. 87, 4799 (1983).
40. H. Köppel, Chem. Phys. Lett. 205, 361 (1993).
41. H. Köppel, I. Bâldea, and P. Szalay, Adv. Quantum Chem. 44, 199 (2003).
42. H. Köppel and I. Bâldea, J. Chem. Phys. 124, 064101 (2006).
43. M. Nooijen and J. G. Snijders, Int. J. Quantum Chem., Symp. 26, 55 (1992).
44. J. F. Stanton and J. Gauss, J. Chem. Phys. 101, 8938 (1994).
45. J. F. Stanton and J. Gauss, J. Chem. Phys. 103, 1064 (1995).
46. J. Paldus and X. Li, Adv. Chem. Phys. 110, 1 (1999).
47. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
48. S. Faraji, H.-D. Meyer, and H. Köppel, J. Chem. Phys. 129, 074311 (2008).
49. G. Bieri, L. Asbrink, and W. von Niessen, J. Electron Spectrosc. Relat. Phenom. 23, 281 (1981).
50. H. C. Longuet-Higgins, Proc. R. Soc. London, Ser. A 344, 147 (1975).
51. F. T. Smith, Phys. Rev. 179, 111 (1969).
52. T. F. O. Malley, Adv. At. Mol. Phys. 7, 223 (1971).
53. T. Pacher, L. S. Cederbaum, and H. Köppel, Adv. Chem. Phys. 84, 293 (1993).
54. U. Höper, P. Botschwina, and H. Köppel, J. Chem. Phys. 112, 4132 (2000).
55. S. Mahapatra, V. Vallet, C. Woywod, H. Köppel, and W. Domcke, J. Chem. Phys. 123, 231103 (2005).
56. G. A. Worth, H.-D. Meyer, and L. S. Cederbaum, in Conical Intersections: Electronic Structure, Dynamics and Spectroscopy (World Scientific, Singapore, 2004), pp. 583-617.
57. S. Faraji, H. Köppel, W. Eisfeld, and S. Mahapatra, Chem. Phys. 347, 110 (2008).
58. Y. Tsuchiya, K. Takazawa, M. Fujii, and M. Ito, J. Phys. Chem. 96, 99 (1992).
59. G. Lembach and B. Brutschy, J. Phys. Chem. 100, 19758 (1996).
60. C. A. Mead and D. G. Truhlar, J. Chem. Phys. 77, 6090 (1982).
61. T. H. Dunning, J. Chem. Phys. 55, 716 (1971).
62. P. Szalay, J. F. Stanton, and R. J. Bartlett, Chem. Phys. Lett. 193, 573 (1992).
63. O. Christiansen, J. Stanton, and J. Gauss, J. Chem. Phys. 108, 3987 (1998).
64. J. F. Stanton, J. Gauss, J. D. Watts, P. G. Szalay, and R. J. Bartlett, ACES II, Mainz-Austin-Budapest version; integral packages: J. Almlf and P. R. Taylor, MOLECULE; P. R. Taylor, PROPS; T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen, ABACUS; current version see http://www.aces2.de.
65. C. H. Kwon, H. L. Kim, and M. S. Kim, J. Chem. Phys. 118, 6327 (2003).
66. E. J. H. V. Schaick, H. J. Geise, F. C. Mijilhoff, and G. Renes, J. Mol. Struct. 16, 389 (1973).
67. G. J. D. Otter, J. Gerritsen, and C. MacLean, J. Mol. Struct. 16, 379 (1973).
68. A. Domenicano, G. Schultz, and I. Harigittai, J. Mol. Struct. 78, 97 (1982).
69. D. G. Streets and G. P. Ceasar, Mol. Phys. 26, 1037 (1973).
70. M. H. Palmer, W. Moyes, M. Spiers, and J. N. A. Ridyard, J. Mol. Struct. 49, 105 (1978).