Journal
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
Volume 242, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jqsrt.2019.106778
Keywords
Ar-CO2; Isotope effects; Linear relationship; Infrared spectra
Categories
Funding
- National Natural Science Foundation of China [11304095]
Ask authors/readers for more resources
In this paper, we perform a theoretical study of isotope effects for the Ar-CO2 complex. Based on the two-dimensional potential energy surfaces (PESs) for the ground and vibrational excited state, the rotational energy levels are obtained for twelve isotopologues of the Ar-CO2 complex via bound state calculations. Our predicted vibrational shifts and rotational constants display two interesting characteristics for these twelve isotopologues. Firstly, the vibrational shifts and rotational constants for these isotopologues are determined to be a linear relationship, which is in good agreement with the available experimental results. Furthermore, the linear relationship for the vibrational shifts and rotational constants can be classified into two types according to the C-12 and C-13 in the CO2 monomer. Then the vibrational shifts of the remaining nine isotopologues unobserved experimentally are deduced based on our theoretical predictions and available experimental data. Finally, the infrared spectra of ten isotopologues for the Ar-CO2 complex are accurately predicted. (C) 2019 Elsevier Ltd. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available