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Computational IR Spectroscopy for PAHs: from the early years tothe present status

Published online by Cambridge University Press:  30 March 2011

C. Joblin ,
A.G.G.M. Tielens  and
F. Pauzat
F. Pauzat*
Affiliation:
UPMC Univ. Paris 06, UMR - CNRS 7616, LCT, 75005 Paris, France

Abstract

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In the long story of interstellar PAHs, computations have played and are still playing afundamental role in connection with experiments and observations. From the very firstcalculations of the IR spectra of small PAHs in the late eighties to the more recent ones,every aspect of the research linked to the PAH hypothesis has evolved dramatically: thesize and the variety of the molecules considered, the techniques used, the precision ofthe astronomical observations ... The initial landscape has completelychanged though the quest is still the same, that is to correlate the so-called UIR bandsspectra ubiquitous in the ISM (Inter Stellar Medium) with a chemical family of molecules,the PAHs. An historical review of the 25 years of this quest is presented here, focusingon the computational part.

Type
Research Article
Information
European Astronomical Society Publications Series , Volume 46: PAHs and the Universe: A Symposium to Celebrate the 25thAnniversary of the PAH Hypothesis , 2011 , pp. 75 - 93
Copyright
© EAS, EDP Sciences 2011

References

Allamandola, L.J., Tielens, A.G., & Barker, J.R. 1985, ApJ, 290, L25 CrossRef
Amos, R.D., 1984, Chem. Phys. Lett., 108, 185 CrossRef
Bakes, E.L., Tielens, A.G., & Bauschlicher, C.W., 2001, ApJ, 556, 501 CrossRef
Basire, M., Parneix, P., & Calvo, F., 2008, J. Chem. Phys., 129, 081101 CrossRef
Basire, M., Parneix, P., Calvo, F., Pino, T., & Bréchignac, Ph., 2009, J. Phys. Chem. A, 113, 6947 CrossRef
Bauschlicher, C.W., & Langhoff, S.R., 1997, Spectrochim. Acta A, 53, 1225 CrossRef
Bauschlicher, C.W., Langhoff, S.R., Sandford, S.A., & Hudgins, D.H., 1997, J. Phys. Chem. A, 101, 2414 CrossRef
Bauschlicher, C.W., Hudgins, D.M., & Allamandola, L.J., 1999, Theor. Chem. Acc., 103, 154 CrossRef
Bauschlicher, C.W., & Bakes, E.L., 2000, Chem. Phys., 262, 285 CrossRef
Bauschlicher, C.W., Hudgins, D.M., & Allamandola, L.J., 2001, Theor. Chem. Acc., 105, 154
Bauschlicher, C.W., Peeters, E., & Allamandola, L.J., 2008, ApJ, 678, 316 CrossRef
Bauschlicher, C.W., Peeters, E., & Allamandola, L.J., 2009, ApJ, 697, 311 CrossRef
Bauschlicher, C.W., & Ricca, A., 2009, ApJ, 698, 255 CrossRef
Bauschlicher, C.W., Boersma, C., Ricca, A., et al., 2010, ApJS, 189, 341 CrossRef
Becke, A.D., 1993, J. Chem. Phys., 98, 5648 CrossRef
Beegle, L.W., Wdowiak, T.J., & Harrison, J.G., 2001, Spectrochim. Acta A, 57, 737 CrossRef
Boersma, C., 2009, PhD, U. Groeningen
Cané, E., Miani, A., & Trombetti, A., 2007, J. Phys. Chem. A, 111, 8218 CrossRef
Cassam-Chenaï, P., Planet. Space Sci., 2002, 50, 871 CrossRef
DeFrees, D.J., Miller, M.D., Talbi, D., Pauzat, F., & Ellinger, Y., 1993, ApJ, 408, 530 CrossRef
Duley, W.W., & Williams, D.A., 1981, MNRAS, 196, 269 CrossRef
Ellinger, Y., Pauzat, F., & Lengsfield, B. H., 1999, J. Mol. Struc., 458, 203 CrossRef
Helgaker, T.U., Jensen, H.J.A., & Jorgensen, P., 1986, J. Chem. Phys., 84, 6280 CrossRef
Hudgins, D.H., Bauschlicher, C.W., & Allamandola, L.J., 2005, ApJ, 632, 316 CrossRef
Joalland, B., Simon, A., Marsden, C. J., & Joblin, C., 2009, A&A, 494, 969
Joalland, B., Rapacioli, M., Simon, A., et al., 2010, J. Phys. Chem. A, 114, 5846 CrossRef
Johnson, R.D., Irikura, K.K., Kacker, R.N., & Kessel, R., 2010, J. Chem. Theory Comput., in press
Koch, W., & Holthausen, M.C., 2001, A Chemist Guide to Density Functional Theory, 2nd ed. (Wiley-VCH, Weinheim, Germany)
Langhoff, S.R., 1996, J. Phys. Chem., 100, 2819 CrossRef
Langhoff, S.R., Bauschlicher, C.W., Hudgins, D.M., Sandford, S.A., & Allamandola, L.J., 1998, J. Phys. Chem. A, 102, 1632 CrossRef
Lee, C., Yang, W., & Parr, R.G., 1988, Phys. Rev. B, 37, 785 CrossRef
Lee, T.J., & Scuseria, G.E., 1995, In “Quantum mechanical electronic structure calculations with chemical accuracy”, ed. S.R. Langhoff (Kluwer Academic Publishers: Dordrecht, The Netherlands)
Léger, A., & Puget, J.L., 1984, A&A, 137, L5 PubMed
McLean, A.D., Lengsfield, B.H., Pacansky, J., & Ellinger, Y., 1985, J. Chem. Phys., 83, 3567 CrossRef
Malloci, G., Joblin, C., & Mulas, G., 2007, Chem. Phys., 332, 353 CrossRef
Malloci, G., Joblin, C., & Mulas, G., 2007, A&A, 462, 627
Martin, J.M.L., El-Yazal, J., & François, J.P., 1994, J. Phys. Chem., 98, 4243
Merrick, J.P., Moran, D., & Radom, L., 2007, J. Phys. Chem. A, 111, 11683 CrossRef
Miller, M.D., & DeFrees, D.J., 1988, IAU Symp. 135, Interstellar Dust, Santa Clara
Mulas, G., 1998, A&A, 338, 243
Mulas, G., Malloci, G., & Benvenuti, P., 2003, A&A, 410, 639
Mulas, G., Malloci, G., Joblin, C., & Toublanc, D., 2006a, A&A, 456, 161
Mulas, G., Malloci, G., Joblin, C., & Toublanc, D., 2006b, A&A, 460, 93
Pathak, A., & Rastogi, S., 2007, Advances in Space Research, 40, 1620 CrossRef
Pathak, A., & Rastogi, S., 2007, Spectrochim. Acta Part A, 67, 898 CrossRef
Pathak, A., & Rastogi, S., 2008, A&A, 485, 735
Pauzat, F., Talbi, D., Miller, M.D., DeFrees, D.J., & Ellinger, Y., 1992, J. Phys. Chem., 96, 7882 CrossRef
Pauzat, F., Talbi, , & Ellinger, Y., 1995, A&A, 293, 263
Pauzat, F., Talbi, , & Ellinger, Y., 1997, A&A, 319, 318
Pauzat, F., Talbi, , & Ellinger, Y., 1999, MNRAS, 304, 241 CrossRef
Pauzat, F., & Ellinger, Y., 2001, MNRAS, 324, 355 CrossRef
Pauzat, F., & Ellinger, Y., 2002, Chem. Phys., 280, 267 CrossRef
Pauzat, F., Pilmé, J., Toulouse, J., & Ellinger, Y., 2010, J. Chem. Phys., 133, 054301 CrossRef
Pech, C., Joblin, C., & Boissel, P., 2002, A&A, 388, 639 PubMed
Peeters, E., Allamandola, L.J., Bauschlicher, C.W., et al., 2004, ApJ, 604, 252 CrossRef
Pirali, O., Vervloet, M., Mulas, G., Malloci, G., & Joblin, C., 2009, Phys. Chem. Chem. Phys., 11, 3443 CrossRef
Porezag, D., Frauenheim, T., Köhler, T., Seifert, G., & Kaschner, R., 1995, Phys. Rev. B, 51, 12947 CrossRef
Ricca, A., Bauschlicher, C.W., Mattioda, A.L., Boersma, C., & Allamandola, L.J., 2010, ApJ, 709, 42 CrossRef
Ricks, A.M., Douberly, G.E., & Duncan, M.A., 2009, ApJ, 702, 301 CrossRef
Scott, A., & Radom, L., 1996, J. Phys. Chem. A, 100, 16502 CrossRef
Simon, A., & Joblin, C., 2007, J. Phys. Chem., 111, 9745 CrossRef
Simon, A., & Joblin, C., 2010, ApJ, 712, 69 CrossRef
Szabo, A., & Ostlund, N.S., 1982, Modern Quantum Chemistry (McGraw-Hill, New York)
Wakelam, V., & Herbst, E., 2008, ApJ, 680, 371 CrossRef
Yoshida, H., Ehara, A., & Matsuura, H., 2000, Chem. Phys. Lett., 325, 477 CrossRef