Photophysics of fluorinated benzene. III. Hexafluorobenzene

Journal of Chemical Physics

Volumn 137, Issue 5, 2012, Pages

  Mondal, T ^a   Reddy, S Rajagopala ^a   Mahapatra, S ^a  

^a UNIVERSITY OF HYDERABAD   (India)

Author keywords

[No Author keywords available]

Indexed keywords

C-BANDS; CHEMICAL EFFECT; COMPLEX STRUCTURE; CONICAL INTERSECTION; EMISSION BANDS; FLUORESCENCE EMISSION; FLUORINE ATOMS; HEXAFLUOROBENZENE; JAHN-TELLER; NON-ADIABATIC COUPLING; NUCLEAR DYNAMICS; PHOTOABSORPTION SPECTROSCOPY; PHOTOPHYSICS; QUANTUM CHEMISTRY CALCULATIONS; QUANTUM MECHANICAL METHOD; SPECTRAL WIDTHS; THEORETICAL STUDY;

CHEMICAL BONDS; ELECTRONIC STATES; ELECTRONIC STRUCTURE; FLUORINE; JAHN-TELLER EFFECT; QUANTUM CHEMISTRY; QUANTUM THEORY; QUANTUM YIELD;

BENZENE;

EID: 84864878256     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4739502     Document Type: Article

References (79)

1. C. R. Brundle, M. B. Robin, and N. A. Kuebler, J. Am. Chem. Soc. 94, 1466 (1972).
2. H. Sponer, J. Chem. Phys. 22, 234 (1954).
3. C. D. Cooper, J. Chem. Phys. 22, 503 (1954)
4. K. N. Rao and H. Sponer, Can. J. Phys. 35, 332 (1957).
5. D. Phillips, J. Chem. Phys. 46, 4679 (1967).
6. R. Gilbert, P. Sauvageau, and C. Sandorfy, Can. J. Chem. 50, 543 (1972).
7. G. L. Loper and E. K. C. Lee, Chem. Phys. Lett. 13, 140 (1972).
8. J. Metcalfe, M. G. Rockley, and D. Philips, J. Chem. Soc. Faraday Trans. 2 70, 1660 (1974).
9. M. B. Robin, Higher Excited States of Polyatomic Molecules (Academic, New York, 1975), Vol. 3, and references therein.
10. C. B. Duke, K. L. Yip, G. P. Ceaser, A.W. Potts, and D. G. Streets, J. Chem. Phys. 66, 256 (1976).
11. R. P. Frueholz,W. M. Flicker, O. A.Mosher, and A. Kuppermann, J. Chem. Phys. 70, 3057 (1979).
12. R. P. Frueholz, W. M. Flicker, O. A. Mosher, and A. Kuppermann, Chem. Phys. Lett. 52, 86 (1977).
13. J. Philis, A. Bolovinos, G. Andritsopoulos, E. Pantos, and P. Tsekeris, J. Phys. B 14, 3621 (1981).
14. A. P. Hitchcock, P. Fischer, A. Gedanken, and M. B. Robin, J. Phys. Chem. 91, 531 (1987).
15. D. R. Smith and J. W. Raymonda, Chem. Phys. Lett. 12, 269 (1971).
16. D. V. Oconnor,M. Sumitani, J. M. Morris, and K. Yoshihara, Chem. Phys. Lett. 93, 350 (1982).
17. O. Plashkevych, L. Yang, O. Vahtras, H. Ågren, and L. G. M. Pettersson, Chem. Phys. 222, 125 (1997).
18. C. D. Keefe, J. Barrett, and L. L. Jessome, J. Mol. Struct. 734, 67 (2005).
19. M. Z. Zgierski, T. Fujiwara, and E. C. Lim, J. Chem. Phys. 122, 144312 (2005).
20. C. Motch, A. Giuliani, J. Delwiche, P. Limao-Vieira, N. J. Mason, S. V. Hoffmann, and M.-J. Hubin-Franskin, Chem. Phys. 328, 183 (2006).
21. D. M. P. Holland, D. A. Shaw, M. Stener, and P. Decleva, J. Phys. B 42, 245201 (2009).
22. H. Studzinski, S. Zhang, Y. Wang, and F. Temps, J. Chem. Phys. 128, 164314 (2008).
23. S. H. Lee, C. Y.Wu, S. K. Yang, and Y. P. Lee, J. Chem. Phys. 125, 144301 (2006)
24. I. Pugliesi, N. M. Tonge, and M. C. R. Cockett, J. Chem. Phys. 129, 104303 (2008).
25. T. Mondal and S. Mahapatra, J. Chem. Phys. 133, 084304 (2010).
26. T. Mondal and S. Mahapatra, J. Chem. Phys. 133, 084305 (2010).
27. E. Gindensperger, I. BÂldea, J. Franz, and H. Köppel, Chem. Phys. 338, 207 (2007).
28. S. Faraji and H. Köppel, J. Chem. Phys. 129, 74310 (2008).
29. S. Faraji, H.-D. Meyer, and H. Köppel, J. Chem. Phys. 129, 74311 (2008).
30. T. Mondal and S. Mahapatra, Phys. Chem. Chem. Phys. 11, 10867 (2009).
31. J. G. Philis, T. Mondal, and S. Mahapatra, Chem. Phys. Lett. 495, 187 (2010).
32. H. Sponer, D. Nordheim, A. L. Sklar, and E. Teller, J. Chem. Phys. 7, 207 (1939).
33. H. A. Jahn and E. Teller, Proc. R. Soc. London, Ser. A 161, 220 (1937).
34. H. Köppel, W. Domcke, and L. S. Cederbaum, Adv. Chem. Phys. 57, 59 (1984).
35. M. Döscher, H. Köppel, and P. Szalay, J. Chem. Phys. 117, 2645 (2002).
36. T. S. Venkatesan, H.-D. Meyer, H. Köppel, L. S. Cederbaum, and S. Mahapatra, J. Phys. Chem. A 111, 1746 (2007).
37. W. Domcke, D. R. Yarkony, and H. Köppel, Conical Intersections: Electronic Structure, Dynamics, and Spectroscopy (World Scientific: Singapore, 2004).
38. E. Teller, J. Phys. Chem. 41, 109 (1937)
39. G. Herzberg and H. C. Longuet- Higgins, Discuss. Faraday Soc. 35, 77 (1963)
40. T. Carrington, ibid. 53, 27 (1972)
41. D. R. Yarkony, Acc. Chem. Res. 31, 511 (1998)
42. F. Bernardi, M. Olivucci, and M. A. Robb, Chem. Soc. Rev. 25, 321 (1996).
43. M. Baer and G. D. Billing, The Role of Degenerate States in Chemistry: Advances in Chemical Physics, (Wiley: Hoboken, 2002), Vol. 124.
44. H. Köppel, L. S. Cederbaum, and S. Mahapatra, Theory of the JahnTeller Effect. Handbook of High-resolution Spectroscopy (Wiley, 2011).
45. S. Mahapatra, Acc. Chem. Res. 42, 1004 (2009).
46. S. Mahapatra, Int. Rev. Phys. Chem. 23, 483 (2004).
47. M. Born and R. Oppenheimer, Ann. Phys. 84, 457 (1927).
48. W. Lichten, Phys. Rev. 164, 131 (1967)
49. F. T. Smith, ibid. 179, 111 (1969)
50. T. F. OMalley, Adv. At. Mol. Phys. 7, 223 (1971)
51. T. Pacher, L. S. Cederbaum, and H. Köppel, Adv. Chem. Phys. 84, 293 (1993)
52. H. Sekino and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 18, 255 (1984)
53. J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989)
54. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
55. H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schutz et al., MOLPRO, version 2008.1, a package of ab initio programs, 2010, see http://www.molpro.net.
56. G. A. Worth, M. H. Beck, A. Jäckle, and H.-D. Meyer, The MCTDH package, version 8.2, 2000, University of Heidelberg, Germany. H.-D. Meyer, Version 8.3, 2002. Version 8.4 (2007), see http:// www.pci.uni-heidelberg.de/tc/ usr/mctdh/.
57. H.-D. Meyer, U. Manthe, and L. S. Cederbaum, Chem. Phys. Lett. 165, 73 (1990).
58. U. Manthe, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 97, 3199 (1992).
59. H.-D. Meyer and G. A. Worth, Theor. Chem. Acc. 109, 251 (2003).
60. M. H. Beck, A. Jäckle, G. A. Worth, and H.-D. Meyer, Phys. Rep. 324, 1 (2000).
61. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
62. M. J. Frisch et al., GAUSSIAN 03, revision B.05; Gaussian, Inc., Pittsburgh, PA, 2003.
63. A. Almenningen, O. Bastiansen, R. Seip, and M. Hans, Acta Chem. Scand. 18, 2115 (1964).
64. E. B. Wilson, Jr., J. C. Decius, and P. C. Cross, Molecular Vibrations (McGraw-Hill, New York, 1955).
65. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules, Vol.2 of Molecular Spectra and Molecular Structure (Van Nostrand, New York, 1945), p. 183.
66. E. B. Wilson,Jr., Phys. Rev. 45, 706 (1934).
67. D. Steele and D. H. Whiffen, Trans. Faraday Soc. 55, 369 (1959).
68. A. Bergner, M. Dolg, W. Kuechle, H. Stoll, and H. Preuss, Mol. Phys. 80, 1431 (1993).
69. W. Domcke, H. Köppel, and L. S. Cederbaum, Mol. Phys. 43, 851 (1981).
70. J. Cullum and R. Willoughby, Lanczos Algorithms for Large Symmetric Eigenvalue Problems (Birkhäuser, Boston, 1985), Vols. I and II.
71. I. B. Bersuker, The Jahn-Teller Effect, (Cambridge University Press, Cambridge, UK, 2006)
72. I. B. Bersuker, Chem. Rev. 101, 1067 (2001)
73. I. B. Bersuker, The Jahn-Teller Effect, (Cambridge University Press, Cambridge, UK, 2006);
74. I. B. Bersuker, Chem. Rev. 101, 1067 (2001).
75. J. C. Slonczewski, Phys. Rev. 131, 1596 (1963);
76. J. C. Slonczewski and V. L. Moruzzi, Physics (Long Island City, N.Y.) 3, 237 (1967).
77. P. Habitz, and W. H. E. Schwarz, Theo. Chem. Acta. 28, 267 (1973)
78. H. Köppel, E. Haller, L. S. Cederbaum and W. Domcke, Mol. Phys. 41, 669 (1980).
79. B. Milian-Medina, S. Varghese, R. Ragni, H. Boerner, E. Orti, G. M. Farinola, and J. Gierschner, J. Chem. Phys. 135, 124509 (2011).