The study of interstellar polycyclic aromatic hydrocarbons (PAHs) relies heavily on theoretically predicted infrared spectra. Most earlier studies use scaled harmonic frequencies for band positions and the double harmonic approximation for intensities. However, recent high-resolution gas-phase experimental spectroscopic studies have shown that the harmonic approximation is not sufficient to reproduce experimental results. In our previous work, we presented the anharmonic theoretical spectra of three linear PAHs, showing the importance of including anharmonicities into the theoretical calculations. In this paper, we continue this work by extending the study to include five non-linear PAHs (benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene), thereby allowing us to make a full assessment of how edge structure, symmetry, and size influence the effects of anharmonicities. The theoretical anharmonic spectra are compared to spectra obtained under matrix isolation low-temperature conditions, low-resolution, high-temperature gas-phase conditions, and high-resolution, low-temperature gas-phase conditions. Overall, excellent agreement is observed between the theoretical and experimental spectra although the experimental spectra show subtle but significant differences.
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28 August 2016
Research Article|
August 31 2016
The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene
Cameron J. Mackie;
Cameron J. Mackie
a)
1Leiden Observatory,
Leiden University
, P.O. Box 9513, 2300 RA Leiden, The Netherlands
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Alessandra Candian
;
Alessandra Candian
1Leiden Observatory,
Leiden University
, P.O. Box 9513, 2300 RA Leiden, The Netherlands
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Xinchuan Huang;
Xinchuan Huang
2
SETI Institute
, 189 Bernardo Avenue, Suite 100, Mountain View, California 94043, USA
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Elena Maltseva;
Elena Maltseva
3
University of Amsterdam
, Science Park 904, 1098 XH Amsterdam, The Netherlands
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Annemieke Petrignani
;
Annemieke Petrignani
1Leiden Observatory,
Leiden University
, P.O. Box 9513, 2300 RA Leiden, The Netherlands
3
University of Amsterdam
, Science Park 904, 1098 XH Amsterdam, The Netherlands
4
Radboud University
, Toernooiveld 7, 6525 ED Nijmegen, The Netherlands
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Jos Oomens;
Jos Oomens
4
Radboud University
, Toernooiveld 7, 6525 ED Nijmegen, The Netherlands
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Andrew L. Mattioda;
Andrew L. Mattioda
5
NASA Ames Research Center
, Moffett Field, California 94035-1000, USA
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Wybren Jan Buma
;
Wybren Jan Buma
3
University of Amsterdam
, Science Park 904, 1098 XH Amsterdam, The Netherlands
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Timothy J. Lee;
Timothy J. Lee
5
NASA Ames Research Center
, Moffett Field, California 94035-1000, USA
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Alexander G. G. M. Tielens
Alexander G. G. M. Tielens
1Leiden Observatory,
Leiden University
, P.O. Box 9513, 2300 RA Leiden, The Netherlands
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a)
Electronic mail: mackie@strw.leidenuniv.nl
J. Chem. Phys. 145, 084313 (2016)
Article history
Received:
June 20 2016
Accepted:
August 08 2016
Citation
Cameron J. Mackie, Alessandra Candian, Xinchuan Huang, Elena Maltseva, Annemieke Petrignani, Jos Oomens, Andrew L. Mattioda, Wybren Jan Buma, Timothy J. Lee, Alexander G. G. M. Tielens; The anharmonic quartic force field infrared spectra of five non-linear polycyclic aromatic hydrocarbons: Benz[a]anthracene, chrysene, phenanthrene, pyrene, and triphenylene. J. Chem. Phys. 28 August 2016; 145 (8): 084313. https://doi.org/10.1063/1.4961438
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