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Title: THE INFRARED SPECTROSCOPY OF NEUTRAL POLYCYCLIC AROMATIC HYDROCARBON CLUSTERS

Abstract

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]
  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)
Publication Date:
OSTI Identifier:
22270715
Resource Type:
Journal Article
Journal Name:
Astrophysical Journal
Additional Journal Information:
Journal Volume: 776; Journal Issue: 1; Other Information: Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0004-637X
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

Citation Formats

Ricca, Alessandra, Bauschlicher, Jr., Charles W., and Allamandola, Louis J., E-mail: Alessandra.Ricca-1@nasa.gov, E-mail: Charles.W.Bauschlicher@nasa.gov. THE INFRARED SPECTROSCOPY OF NEUTRAL POLYCYCLIC AROMATIC HYDROCARBON CLUSTERS. United States: N. p., 2013. Web. doi:10.1088/0004-637X/776/1/31.
Ricca, Alessandra, Bauschlicher, Jr., Charles W., & Allamandola, Louis J., E-mail: Alessandra.Ricca-1@nasa.gov, E-mail: Charles.W.Bauschlicher@nasa.gov. THE INFRARED SPECTROSCOPY OF NEUTRAL POLYCYCLIC AROMATIC HYDROCARBON CLUSTERS. United States. https://doi.org/10.1088/0004-637X/776/1/31
Ricca, Alessandra, Bauschlicher, Jr., Charles W., and Allamandola, Louis J., E-mail: Alessandra.Ricca-1@nasa.gov, E-mail: Charles.W.Bauschlicher@nasa.gov. 2013. "THE INFRARED SPECTROSCOPY OF NEUTRAL POLYCYCLIC AROMATIC HYDROCARBON CLUSTERS". United States. https://doi.org/10.1088/0004-637X/776/1/31.
@article{osti_22270715,
title = {THE INFRARED SPECTROSCOPY OF NEUTRAL POLYCYCLIC AROMATIC HYDROCARBON CLUSTERS},
author = {Ricca, Alessandra and Bauschlicher, Jr., Charles W. and Allamandola, Louis J., E-mail: Alessandra.Ricca-1@nasa.gov, E-mail: Charles.W.Bauschlicher@nasa.gov},
abstractNote = {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.},
doi = {10.1088/0004-637X/776/1/31},
url = {https://www.osti.gov/biblio/22270715}, journal = {Astrophysical Journal},
issn = {0004-637X},
number = 1,
volume = 776,
place = {United States},
year = {Thu Oct 10 00:00:00 EDT 2013},
month = {Thu Oct 10 00:00:00 EDT 2013}
}