Please use this identifier to cite or link to this item:
http://hdl.handle.net/20.500.12386/32008
Title: | Experimental Approach to the Study of Anharmonicity in the Infrared Spectrum of Pyrene from 14 to 723 K | Authors: | Chakraborty, Shubhadip MULAS, Giacomo Demyk, Karine Joblin, Christine |
Issue Date: | 2019 | Journal: | JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY | Number: | 123 | Issue: | 19 | First Page: | 4139 | Abstract: | Quantifying the effect of anharmonicity on the infrared spectrum of large molecules such as polycyclic aromatic hydrocarbons (PAHs) at high temperature is the focus of a number of theoretical and experimental studies, many of them motivated by astrophysical applications. We recorded the infrared spectrum of pyrene C16H10 microcrystals embedded in a KBr pellet over a wide range of temperature (14 -723 K) and studied the evolution of band positions, widths and integrated intensities with temperature. We identified jumps for some of the spectral characteristics of some bands in the [423- 473]K range. These were attributed to a change of phase from crystal to molten in condensed pyrene, which appears to affect more strongly bands involving large CH motions. Empirical anharmonic factors that describe the evolution of band positions and widths with temperature were retrieved from both phases over an unprecedented temperature range. The derived values were found to be consistent with available gas-phase data. We provide recommended values for anharmonic factors and conclude about the interest of the methodology to provide data of interest for comparison with theoretical models and as inputs of models that simulate the infrared emission of astro-PAHs. | URI: | http://hdl.handle.net/20.500.12386/32008 | URL: | http://arxiv.org/abs/1904.02899v1 https://pubs.acs.org/doi/10.1021/acs.jpca.8b11016 |
ISSN: | 1089-5639 | DOI: | 10.1021/acs.jpca.8b11016 | Bibcode ADS: | 2019JPCA..123.4139C | Fulltext: | open |
Appears in Collections: | 1.01 Articoli in rivista |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
1904.02899.pdf | postprint | 6.74 MB | Adobe PDF | View/Open |
acs.jpca.8b11016.pdf | [Administrators only] | 2.04 MB | Adobe PDF |
Page view(s)
35
checked on Apr 26, 2024
Download(s)
11
checked on Apr 26, 2024
Google ScholarTM
Check
Altmetric
Altmetric
Items in DSpace are published in Open Access, unless otherwise indicated.