Theoretical evaluation of PAH dication properties

Astronomy and Astrophysics

Volumn 462, Issue 2, 2007, Pages 627-635

  Malloci, G ^a,b   Joblin, C ^a   Mulas, G ^b  

^a CNRS   (France)

^b INAF OSSERVATORIO ASTRONOMICO DI CAGLIARI   (Italy)

Author keywords

Astrochemistry; Infrared: ISM; ISM: molecules; Molecular data; Molecular processes; Ultraviolet: ISM

Indexed keywords

CARBON; ELECTRONIC PROPERTIES; GROUND STATE; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

DICATIONS; INFRARED: ISM; MOLECULAR PROCESSES; QUANTUM-CHEMICAL TECHNIQUES; ULTRAVIOLET: ISM; VIBRATIONAL PROPERTIES;

POLYCYCLIC AROMATIC HYDROCARBONS;

EID: 33846817440     PISSN: 00046361     EISSN: 14320746     Source Type: Journal    
DOI: 10.1051/0004-6361:20066053     Document Type: Article

References (99)

1. Allamandola, L. J., Tielens, A. G. G. M., & Barker, J. R. 1985, ApJ, 290, L25
2. Allamandola, L. J., Tielens, G. G. M., & Barker, J. R. 1989, ApJS, 71, 733
3. Apra, E., Windus, T. L., Straatsma, T. P., et al. 2005, NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.7
4. Bakes, E. L. O., & Tielens, A. G. G. M. 1998, ApJ, 499, 258
5. Bakes, E. L. O., Tielens, A. G. G. M., & Bauschlicher, C. W. 2001a, ApJ, 556, 501
6. Bakes, E. L. O., Tielens, A. G. G. M., Bauschlicher, C. W., Hudgins, D. M., & Allamandola, L. J. 2001b, ApJ, 560, 261
7. Barker, J. R. 1983, Chem. Phys., 77, 301
8. Bauschlicher, C. W. 2002, ApJ, 564, 782
9. Bauschlicher, C. W., & Bakes, E. L. O. 2000, Chem. Phys., 262, 285
10. Bauschlicher, C. W., & Bakes, E. L. O. 2001, Chem. Phys., 274, 11
11. Bauschlicher, C. W., & Langhoff, S. R. 1997, Spectrochimica Acta Part A, 53, 1225
12. Becke, A. D. 1993, J. Chem. Phys., 98, 5648
13. Becke, A. D. 1997, J. Chem. Phys., 107, 8554
14. Boulanger, F. 1999, in Solid Interstellar Matter: The ISO Revolution, ed. L. d'Hendecourt, C. Joblin, & A. Jones (Les Ulis: EDP Sciences), 20
15. Casida, M. E. 1995, in Recent Advances in Density Functional Theory. Vol. I, ed. D. P. Chong (Singapore: World Scientific)
16. Ceperley, D. M., & Alder, B. J. 1980, Phys. Rev. Lett., 45, 566
17. Crawford, M. K., Tielens, A. G. G. M., & Allamandola, L. J. 1985, ApJ, 293, L45
18. De Frees, D. J., Miller, M. D., Talbi, D., Pauzat, F., & Ellinger, Y. 1993, ApJ, 408, 530
19. Deleuze, M. S., Claes, L., Kryachko, E. S., & François, J.-P. 2003, J. Chem. Phys., 119, 3106
20. Dessent, C. E. H. 2000, Chem. Phys. Lett., 330, 180
21. Draine, B. T. 2003, ARA&A, 41, 241
22. Dunning, T. H. 1989, J. Chem. Phys., 90, 1007
23. Ehrenfreund, P., & Charnley, S. B. 2000, ARA&A, 38, 427
24. Eilfeld, P., & Schmidt, W. 1981, J. El. Spctr. Rel. Phen., 24, 101
25. Ellinger, Y., Pauzat, F., & Lengsfield, B. H. 1999, Journal of Molecular Structure (Theochem), 458, 203
26. Fitzpatrick, E. L. 2004, in Astrophysics of Dust, ASP Conf. Ser., 309, 33
27. Frisch, M. J., Trucks, G. W., Schlegel, H. B., et al. 2003, Gaussian 03, Revision B.05, Gaussian Inc., Pittsburgh PA
28. Frish, M. J., Pople, J. A., & Binkley, J. S. 1984, J. Chem. Phys., 80, 3265
29. Fulara, J., & Krelowski, J. 2000, New Astron. Rev., 44, 581
30. Grimme, S., & Parac, M. 2003, Chem. Phys. Chem., 3, 292
31. Halasinski, T. M., Hudgins, D. M., Salama, F., Allamandola, L. J., & Bally, T. 2000, J. Phys. Chem. A, 104, 7484
32. Halasinski, T. M., Weisman, J., Ruiterkamp, R., et al. 2003, J. Phys. Chem. A, 107, 3660
33. Hamprecht, F. A., Cohen, A. J., Tozer, D. J., & Handy, N. C. 1998, J. Chem. Phys., 109, 6264
34. Heinze, H. H., Görling, A., & Rösch, N. 2000, J. Chem. Phys., 113, 2088
35. Herbig, G. H. 1995, ARA&A, 33, 19
36. Hirata, S., Head-Gordon, M., Szczepanski, J., & Vala, M. 2003, J. Phys. Chem. A, 107, 4940
37. Hirata, S., Lee, T., & Head-Gordon, M. 1999, J. Chem. Phys., 111, 8904
38. Joblin, C. 1992, Ph.D. Thesis, Université Paris 7
39. Joblin, C., Léger, A., & Martin, P. 1992, ApJ, 393, L79
40. Joblin, C., Toublanc, D., Boissel, P., & Tielens, A. G. G. M. 2002, Mol. Phys., 100, 3595
41. Jolibois, F., Klotz, A., Gadéa, F. X., & Joblin, C. 2005, A&A, 444, 629
42. Jones, R. O., & Gunnarsson, O. 1989, Rev. Mod. Phys., 61, 689
43. Kadantsev, E. S., Stott, M. J., & Rubio, A. 2006, J. Chem. Phys., 124, 134901
44. Kato, T., & Yamabe, T. 2002, J. Chem. Phys., 117, 2324
45. Kato, T., Yoshizawa, K., & Yamabe, T. 1999, J. Chem. Phys., 110, 249
46. Langhoff, S. R. 1996, J. Phys. Chem., 100, 2819
47. Leach, S. 1986, J. El. Spctr. Rel. Phen., 41, 427
48. Leach, S. 1987, in Polycyclic Aromatic Hydrocarbons and Astrophysics, NATO ASIC Proc., 191, 99
49. Leach, S. 1989, in Interstellar Dust, IAU Symp., 135, 155
50. Leach, S. 1995, Planet. Space Sci., 43, 1153
51. Leach, S. 1996, Zeitschr. f. Physik. Chem., 195, 15
52. Leach, S., Eland, J. H. D., & Price, S. D. 1989a, J. Phys. Chem., 93, 7575
53. Leach, S., Eland, J. H. D., & Price, S. D. 1989b, J. Phys. Chem., 93, 7583
54. Ledingham, K. W. D., Smith, D. J., Singhal, R. P., et al. 1999, J. Phys. Chem. A, 103, 2952
55. Lee, C., Yang, W., & Parr, R. 1988, Phys. Rev. B, 37, 785
56. Léger, A., & d'Hendecourt, L. 1985, A&A, 146, 81
57. Léger, A., & Puget, J. L. 1984, A&A, 137, L5
58. Le Page, V., Snow, T., & Bierbaum, V. 2001, ApJS, 132, 233
59. Lias, S. 2005, in MIST Chemistry WebBook, NIST Standard Reference Database Number 69, ed. P. J. Linstrom, & W. G. Mallard (Gaithersburg MD: National Institute of Standards and Technology - http : //webbook.nist.gov)
60. Lopez, X., Marques, M. A. L., Castro, A., & Rubio, A. 2005, J. Am. Chem. Soc., 127, 12329
61. Malloci, G., Joblin, C., & Mulas, G. 2006, in preparation
62. Malloci, G., Mulas, G., & Benvenuti, P. 2003, A&A, 410, 623
63. Malloci, G., Mulas, G., Cappellini, G., Fiorentini, V., & Porceddu, 1.2005, A&A, 432, 585
64. Malloci, G., Mulas, G., & Joblin, C. 2004, A&A, 426, 105
65. Marques, M. A. L., Castro, A., Bertsch, G. F., & Rubio, A. 2003, Comput. Phys. Commun., 151, 60
66. Marques, M. A. L., & Gross, E. K. U. 2004, Ann. Rev. Phys. Chem., 55, 3425
67. Martin, J. M. L., El-Yazal, J., & Francois, J. 1996, J. Phys. Chem., 100, 15358
68. Millar, T. J. 1992, MNRAS, 259, 35P
69. Mulas, G. 1998, A&A, 338, 243
70. Mulas, G., Malloci, G., & Benvenuti, P. 2003, A&A, 410, 639
71. Mulas, G., Malloci, G., Joblin, C., & Toublanc, D. 2006a, A&A, 456, 161
72. Mulas, G., Malloci, G., Joblin, C., & Toublanc, D. 2006b, A&A, 460, 93
73. Mulas, G., Malloci, G., Joblin, C., & Toublanc, D. 2006c, A&A, 446, 537
74. Novotný, O., Sivaraman, B., Rebrion-Rowe, C., et al. 2005, J. Chem. Phys., 123, 4303
75. Omont, A. 1986, A&A, 164, 159
76. Oomens, J., Sartakov, B. G., Tielens, A. G. G. M., Meijer, G., & von Helden, G. 2001, ApJ, 560, L99
77. Parac, M., & Grimme, S. 2003, Chem. Phys., 292, 11
78. Pauzat, F., & Ellinger, Y. 2002, Chem. Phys., 280, 267
79. Peeters, E., Allamandola, L. J., Hudgins, D. M., Hony, S., & Tielens, A. G. G. M. 2004, in Astrophysics of Dust, ASP Conf. Ser., 309, 141
80. Perdew, J. P., & Zunger, A. 1981, Phys. Rev. B, 23, 5048
81. Puget, J. L., & Léger, A. 1989, ARA&A, 27, 161
82. Rienstra-Kiracofe, J. C., Barden, C. J., Brown, S. T., & Schaefer m, H. F. 2001, J. Phys. Chem. A, 105, 524
83. Rosi, M., Bauschlicher, C. W., & Bakes, E. L. O. 2004, ApJ, 609, 1192
84. Schröder, D., Loos, J., Schwarz, H., et al. 2001, Helv. Chim. Acta, 84, 1625
85. Tielens, A. G. G. M. 2005, The Physics and Chemistry of the Interstellar Medium (Cambridge: Cambridge University Press)
86. Tobita, S., Leach, S., Jochins, H. W., et al. 1994, Canadian Journal of Physics, 72, 1060
87. Torii, H. 1999, Chem. Phys. Lett., 306, 381
88. van der Zwet, G. P., & Allamandola, L. 1985, A&A, 146, 76
89. Vijh, U. P., Witt, A. N., & Gordon, K. D. 2004, ApJ, 606, L65
90. Vijh, U. P., Witt, A. N., & Gordon, K. D. 2005a, ApJ, 633, 262
91. Vijh, U. P., Witt, A. N., & Gordon, K. D. 2005b, ApJ, 619, 368
92. Weisman, J. L., Lee, T. J., & Head-Gordon, M. 2001, Spectrochim. Acta Part A, 57, 931
93. Weisman, J. L., Lee, T. J., Salama, F., & Head-Gordon, M. 2003, ApJ, 587, 256
94. Weisman, J. L., Mattioda, A., Lee, T. J., et al. 2005, Phys. Chem. Chem. Phys., 7, 109
95. Wiberg, K. B. 1997, J. Org. Chem., 62, 5720
96. Witt, A. N., Gordon, K. D., Vijh, U. P., et al. 2006, ApJ, 636, 303
97. Witt, A. N., & Vijh, U. P. 2004, in Astrophysics of Dust, ASP Conf. Ser., 309, 115
98. Woon, D. E., & Park, J.-Y. 2004, ApJ, 607, 342
99. Yabana, K., & Bertsch, G. F. 1999, Int. J. Q. Chem., 75, 55