Electronic structures, vibrational spectra, and revised assignment of aniline and its radical cation: Theoretical study

Journal of Chemical Physics

Volumn 118, Issue 24, 2003, Pages 10900-10911

  Wojciechowski, Piotr M ^a   Zierkiewicz, Wiktor ^a   Michalska, Danuta ^a   Hobza, Pavel ^b,c  

^a WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

^b J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

^c INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC HYDROCARBONS; CARRIER CONCENTRATION; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; HYDROGEN BONDS; INFRARED SPECTROSCOPY; KINETIC THEORY; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; PHOTOELECTRON SPECTROSCOPY; RAMAN SPECTROSCOPY;

FREQUENCY SHIFTS;

MOLECULAR DYNAMICS;

EID: 0037778963     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1574788     Document Type: Article

References (56)

1. R. N. Pribble and T. S. Zwier, Science 265, 75 (1994).
2. T. Nakanaga, N. K. Piracha, and F. Ito, J. Phys. Chem. A 105, 4211 (2001).
3. (a) A. Chewter, K. Müller-Dethlefs, and E. W. Schlag, Chem. Phys. Lett. 135, 219 (1987).
4. (b) K. Müller-Dethlefs and E. W. Schlag, Annu. Rev. Phys. Chem. 42, 109 (1991).
5. T. Nakanaga and F. Ito, Chem. Phys. Lett. 348, 270 (2001).
6. T. Nakanaga and F. Ito, J. Phys. Chem. A 103, 5440 (1999).
7. R. P. Schmid, P. K. Chowdury, J. Miyawaki, F. Ito, K. Sugawara, T. Nakanaga, H. Takeo, and H. Jones, Chem. Phys. 218, 291 (1997).
8. T. Nakanaga, F. Ito, J. Miyawaki, K. Sugawara, and H. Takeo, Chem. Phys. Lett. 261, 414 (1996).
9. O. Bludský, J. Šponer, J. Leszczynski, V. Špirko, and P. Hobza, J. Chem. Phys. 105, 11042 (1996).
10. W. E. Sinclair and D. W. Pratt, J. Chem. Phys. 105, 7942 (1996).
11. P. Hobza and J. Šponer, Chem. Rev. 99, 3247 (1999).
12. A. Pron and P. Rannou, Prog. Polym. Sci. 27, 135 (2002).
13. (a) Y. Kim, S. Fukai, and N. Kobayashi, Synth. Met. 119, 337 (2001).
14. (b) N. E. Agbor, J. P. Cresswell, M. C. Petty, and A. P. Monkman, Sens. Actuators B 41, 137 (1997).
15. M. Takahashi, H. Ozeki, and K. Kimura, J. Chem. Phys. 96, 6399 (1992).
16. X. Zhang, J. M. Smith, and J. L. Knee, J. Chem. Phys. 97, 2843 (1992).
17. X. Song, M. Yang, E. R. Davidson, and J. P. Reilly, J. Chem. Phys. 99, 3224 (1993).
18. H. Piest, G. von Helden, and G. Meijer, J. Chem. Phys. 110, 2010 (1999).
19. Ch. Gée, S. Douin, C. Crépin, and Ph. Bréchignac, Chem. Phys. Lett. 338, 130 (2001).
20. D. Michalska, W. Zierkiewicz, D. C. Bieńko, W. Wojciechowski, and Th. Zeegers-Huyskens, J. Phys. Chem. A 105, 8734 (2001).
21. D. Michalska, D. C. Bieńko, A. J. Abkowicz-Bieńko, and Z. Latajka, J. Phys. Chem. 100, 17786 (1996).
22. W. Zierkiewicz, D. Michalska, and Th. Zeegers-Huyskens, J. Phys. Chem. A 104, 11685 (2000).
23. Z. Niu, K. M. Dunn, and J. E. Boggs, Mol. Phys. 55, 421 (1985).
24. D. M. Seeger, C. Korzeniewski, and W. Kowalchyk, J. Phys. Chem. 95, 6871 (1991).
25. M. Castellá-Ventura and E. Kassab, Spectrochim. Acta, Part A 50, 69 (1994).
26. G. Rauhut and P. Pulay, J. Phys. Chem. 99, 3093 (1995).
27. V. E. Borisenko, A. V. Baturin, M. Przeslawska, and A. Koll, J. Mol. Struct. 407, 53 (1997).
28. W. B. Tzeng, K. Narayanan, K. C. Shieh, and C. C. Tung, J. Mol. Struct.: THEOCHEM 428, 231 (1998).
29. T. Ikeshoji and T. Nakanaga, J. Mol. Struct.: THEOCHEM 489, 47 (1999).
30. M. Alcolea Palafox, J. L. Núñez, and M. Gil, J. Mol. Struct.: THEOCHEM 593, 101 (2002), and references therein.
31. (a) A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
32. (b) 104, 1040 (1996).
33. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
34. C. Mü and M. S. Plesset, Phys. Rev. 46, 618 (1934).
35. A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev. 88, 899 (1988).
36. J. E. Carpenter and R Weinhold, J. Mol. Struct.: THEOCHEM 169, 41 (1988).
37. (a) R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
38. (b) M. J. Frisch, A. J. Pople, and J. S. Binkley, ibid. 80, 3265 (1984).
39. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98, Revision A.1, Gaussian, Inc., Pittsburgh, PA, 1998.
40. M. J. Nowak, L. Lapinski, D. C. Bienko, and D. Michalska, Spectrochim. Acta, Part A 53, 855 (1997).
41. D. C. Biekoń, D. Michalska, S. Roszak, W. Wojciechowski, M. J. Nowak, and L. Lapinski, J. Phys. Chem. A 101, 7834 (1997).
42. G. Fogarasi and P. Pulay, in Vibrational Spectra and Structure, edited by J. R. Durig (Elsevier, New York, 1985), Vol. 13.
43. J. Baker, A. A. Jarzecki, and P. Pulay, J. Phys. Chem. A 102, 1412 (1998).
44. J. B. Foresman and E. Frisch, Exploring Chemistry with Electronic Structure Methods (Gaussian, Inc., Pittsburgh, Pennsylvania. 1996).
45. D. A. Long, Raman Spectroscopy (McGraw-Hill, New York, 1977).
46. A. G. Ozkabak, S. N. Thakur, and L. Goodman, Int. J. Quantum Chem. 34, 411 (1991).
47. D. G. Lister, J. K. Tyler, J. H. Hög, and N. W. Larsen, J. Mol. Struct. 23, 253 (1974).
48. M. Quack and M. Stockburger, J. Mol. Spectrosc. 43, 87 (1972).
49. N. W. Larsen, E. L. Hansen, and F. M. Nicolaisen, Chem. Phys. Lett. 43, 584 (1976).
50. E. D. Glendening, J. K. Badenhoop, and F. Weinhold, J. Comput. Chem. 19, 628 (1998).
51. P. Hobza and V. Špirko, Phys. Chem. Chem. Phys. 5 1290 (2003).
52. J. C. Evans, Spectrochim. Acta 16, 428 (1960).
53. R. A. Kydd and P. J. Krueger, Chem. Phys. Lett. 49, 539 (1977).
54. G. Varsányi, in Assignments for Vibrational Spectra of Seven Hundred Benzene Derivatives, edited by L. Lang (Hilger, London, 1974).
55. All frequencies of aniline calculated by the MP2 method using various basis sets, are available from the authors, on request.
56. N. C. Handy, P. E. Maslen, R. D. Amos, J. S. Andrews, C. W. Murray, and G. J. Laming, Chem. Phys. Lett. 197, 506 (1992).