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Title: A THEORETICAL STUDY ON THE VIBRATIONAL SPECTRA OF POLYCYCLIC AROMATIC HYDROCARBON MOLECULES WITH ALIPHATIC SIDEGROUPS

Abstract

The role of aliphatic side groups in the formation of astronomical unidentified infrared emission (UIE) features is investigated by applying the density functional theory to a series of molecules with mixed aliphatic-aromatic structures. The effects of introducing various aliphatic groups to a fixed polycyclic aromatic hydrocarbon (PAH) core (ovalene) are studied. Simulated spectra for each molecule are produced by applying a Drude profile at T = 500 K while the molecule is kept at its electronic ground state. The vibrational normal modes are classified using a semi-quantitative method. This allows us to separate the aromatic and aliphatic vibrations, and therefore provides clues to what types of vibrations are responsible for the emissions bands at different wavelengths. We find that many of the UIE bands are not pure aromatic vibrational bands but may represent coupled vibrational modes. The effects of aliphatic groups on the formation of the 8 μm plateau are quantitatively determined. The vibrational motions of methyl (–CH{sub 3}) and methylene (–CH{sub 2} –) groups can cause the merging of the vibrational bands of the parent PAH and the forming of broad features. These results suggest that aliphatic structures can play an important role in the UIE phenomenon.

Authors:
; ;  [1]
  1. Space Astronomy Laboratory, Faculty of Science, The University of Hong Kong, Pokfulam Road, Hong Kong (China)
Publication Date:
OSTI Identifier:
22522048
Resource Type:
Journal Article
Resource Relation:
Journal Name: Astrophysical Journal; Journal Volume: 801; 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; DENSITY FUNCTIONAL METHOD; EMISSION SPECTRA; GROUND STATES; METHYLENE RADICALS; MOLECULES; PLANETARY NEBULAE; POLYCYCLIC AROMATIC HYDROCARBONS; VIBRATIONAL STATES; WAVELENGTHS

Citation Formats

Sadjadi, SeyedAbdolreza, Zhang, Yong, and Kwok, Sun, E-mail: sunkwok@hku.hk. A THEORETICAL STUDY ON THE VIBRATIONAL SPECTRA OF POLYCYCLIC AROMATIC HYDROCARBON MOLECULES WITH ALIPHATIC SIDEGROUPS. United States: N. p., 2015. Web. doi:10.1088/0004-637X/801/1/34.
Sadjadi, SeyedAbdolreza, Zhang, Yong, & Kwok, Sun, E-mail: sunkwok@hku.hk. A THEORETICAL STUDY ON THE VIBRATIONAL SPECTRA OF POLYCYCLIC AROMATIC HYDROCARBON MOLECULES WITH ALIPHATIC SIDEGROUPS. United States. doi:10.1088/0004-637X/801/1/34.
Sadjadi, SeyedAbdolreza, Zhang, Yong, and Kwok, Sun, E-mail: sunkwok@hku.hk. Sun . "A THEORETICAL STUDY ON THE VIBRATIONAL SPECTRA OF POLYCYCLIC AROMATIC HYDROCARBON MOLECULES WITH ALIPHATIC SIDEGROUPS". United States. doi:10.1088/0004-637X/801/1/34.
@article{osti_22522048,
title = {A THEORETICAL STUDY ON THE VIBRATIONAL SPECTRA OF POLYCYCLIC AROMATIC HYDROCARBON MOLECULES WITH ALIPHATIC SIDEGROUPS},
author = {Sadjadi, SeyedAbdolreza and Zhang, Yong and Kwok, Sun, E-mail: sunkwok@hku.hk},
abstractNote = {The role of aliphatic side groups in the formation of astronomical unidentified infrared emission (UIE) features is investigated by applying the density functional theory to a series of molecules with mixed aliphatic-aromatic structures. The effects of introducing various aliphatic groups to a fixed polycyclic aromatic hydrocarbon (PAH) core (ovalene) are studied. Simulated spectra for each molecule are produced by applying a Drude profile at T = 500 K while the molecule is kept at its electronic ground state. The vibrational normal modes are classified using a semi-quantitative method. This allows us to separate the aromatic and aliphatic vibrations, and therefore provides clues to what types of vibrations are responsible for the emissions bands at different wavelengths. We find that many of the UIE bands are not pure aromatic vibrational bands but may represent coupled vibrational modes. The effects of aliphatic groups on the formation of the 8 μm plateau are quantitatively determined. The vibrational motions of methyl (–CH{sub 3}) and methylene (–CH{sub 2} –) groups can cause the merging of the vibrational bands of the parent PAH and the forming of broad features. These results suggest that aliphatic structures can play an important role in the UIE phenomenon.},
doi = {10.1088/0004-637X/801/1/34},
journal = {Astrophysical Journal},
number = 1,
volume = 801,
place = {United States},
year = {Sun Mar 01 00:00:00 EST 2015},
month = {Sun Mar 01 00:00:00 EST 2015}
}
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