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Theoretical IR spectra of ionized naphthaleneWe report the results of a theoretical study of the effect of ionization on the IR spectrum of naphthalene, using ab initio molecular orbital theory. For that purpose we determined the structures, band frequencies, and intensities of neutral and positively ionized naphthalene. The calculated frequencies and intensities allowed an assignment of the most important bands appearing in the newly reported experimental spectrum of the positive ion. Agreement with the experimental spectrum is satisfactory enough to take into consideration the unexpected and important result that ionization significantly affects the intensities of most vibrations. A possible consequence on the interpretation of the IR interstellar emission, generally supposed to originate from polycyclic aromatic hydrocarbons (PAHs), is briefly presented.
Document ID
20040090203
Acquisition Source
Ames Research Center
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Pauzat, F.
(Molecular Research Institute Palo Alto, California 94304)
Talbi, D.
Miller, M. D.
DeFrees, D. J.
Ellinger, Y.
Date Acquired
August 21, 2013
Publication Date
January 1, 1992
Publication Information
Publication: The Journal of physical chemistry
Volume: 96
Issue: 20
ISSN: 0022-3654
Subject Category
Exobiology
Funding Number(s)
CONTRACT_GRANT: NAG2-16
Distribution Limits
Public
Copyright
Other
Keywords
Non-NASA Center
NASA Discipline Exobiology
NASA Discipline Number 52-30
NASA Program Exobiology

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