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Record 1 of 97
Theoretical infrared spectra of some model polycyclic aromatic hydrocarbons - Effect of ionization
External Online Source: doi:10.1086/172610
Author and Affiliation:
De Frees, D. J.(Molecular Research Inst., Palo Alto)
Miller, M. D.(IBM Corp., Research Div., San Jose, CA, United States)
Talbi, D.(NASA Ames Research Center, Moffett Field, CA, United States)
Pauzat, F.(Molecular Research Inst., Palo Alto, CA)
Ellinger, Y.(IBM Corp., Research Div., San Jose, CA)
Abstract: In order to test the hypothesis of ionized PAHs as possible carriers of the UIR bands, we realized a computational exploration on selected PAHs of small dimension in order to identify which changes ionization would induce on their IR spectra. In this study we performed ab initio calculations of the spectra of neutral and positively ionized naphthalene, anthracene, and pyrene. The results are significantly important. The frequencies in the cations are slightly shifted with respect to the neutral species, but no general conclusion can be reached from the three molecules considered. By contrast, the relative intensities of most vibrations are strongly affected by ionization, leading to a much better agreement between the calculated CH/CC vibration intensity ratios and those deduced from observations.
Publication Date: May 10, 1993
Document ID:
19930052397
(Acquired Dec 28, 1995)
Accession Number: 93A36394
Subject Category: ATOMIC AND MOLECULAR PHYSICS
Document Type: Journal Article
Publication Information: Astrophysical Journal, Part 1 (ISSN 0004-637X); 408; 2; p. 530-538.
Publisher Information: United States
Contract/Grant/Task Num: NAG2-16
Financial Sponsor: NASA; United States
Organization Source: NASA Ames Research Center; Moffett Field, CA, United States
Description: 9p; In English
Distribution Limits: Unclassified; Publicly available; Unlimited
Rights: Copyright
NASA Terms: ANTHRACENE; CYCLIC HYDROCARBONS; INFRARED SPECTRA; INTERSTELLAR MATTER; MOLECULAR IONS; NAPHTHALENE; COSMIC DUST; EMISSION SPECTRA
Imprint And Other Notes: Astrophysical Journal, Part 1 vol. 408, no. 2 p. 530-538. May 10, 1993
Miscellaneous Notes: Research supported by CNRS
Availability Source: Other Sources
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