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Title: THE INFRARED SPECTROSCOPY OF NEUTRAL POLYCYCLIC AROMATIC HYDROCARBON CLUSTERS

The mid-infrared spectra of neutral homogeneous polycyclic aromatic hydrocarbon (PAH) clusters have been computed using density functional theory including an empirical correction for dispersion. The C-H out-of-plane bending modes are redshifted for all the clusters considered in this work. The magnitude of the redshift and the peak broadening are dependent on PAH size, shape, and on the PAH arrangement in the cluster.
Authors:
 [1] ;  [2] ;  [3]
  1. Carl Sagan Center, SETI Institute, 189 Bernardo Avenue, Suite 100, Mountain View, CA 94043 (United States)
  2. Entry Systems and Technology Division, Mail Stop 230-3, NASA Ames Research Center, Moffett Field, CA 94035 (United States)
  3. Space Science Division, Mail Stop 245-6, NASA Ames Research Center, Moffett Field, CA 94035 (United States)
Publication Date:
OSTI Identifier:
22270715
Resource Type:
Journal Article
Resource Relation:
Journal Name: Astrophysical Journal; Journal Volume: 776; Journal Issue: 1; Other Information: Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 79 ASTROPHYSICS, COSMOLOGY AND ASTRONOMY; ABSORPTION SPECTROSCOPY; ASTROPHYSICS; COMPUTERIZED SIMULATION; CORRECTIONS; COSMOCHEMISTRY; DENSITY FUNCTIONAL METHOD; INFRARED SPECTRA; INTERMEDIATE INFRARED RADIATION; LINE BROADENING; MOLECULAR CLUSTERS; POLYCYCLIC AROMATIC HYDROCARBONS; RED SHIFT