Assignment and modeling of the absorption spectrum of 13CH4 at 80K in the region of the 2ν3 band (5853–6201cm−1)

Assignment and modeling of the absorption spectrum of 13CH4 at 80K in the region of the 2ν3 band... The absorption spectrum of the 13CH4 methane isotopologue has been recently recorded by Differential Absorption Spectroscopy (DAS) at 80K in the 5853–6201cm−1 spectral range. An empirical list of 3717 lines was constructed for this spectral range corresponding to the upper part of the Tetradecad dominated by the 2ν3 band near 5987cm−1. In this work, we present rovibrational analyses of these spectra obtained via two theoretical approaches. Assignments of strong and medium lines were achieved with variational calculations using ab initio potential energy (PES) and dipole moment surfaces. For further analysis a non-empirical effective Hamiltonian (EH) of the methane polyads constructed by high-order Contact Transformations (CT) from an ab initio PES was employed. Initially predicted values of EH parameters were empirically optimized using 2898 assigned line positions fitted with an rms deviation of 5×10−3cm−1. More than 1860 measured line intensities were modeled using the effective dipole transition moments approach with the rms deviation of about 10%. These new data were used for the simultaneous fit of the 13CH4 Hamiltonian parameters of the {Ground state/Dyad/Pentad/Octad/Tetradecad} system and the dipole moment parameters of the {Ground state-Tetradecad} system. Overall, 10 vibrational states and 28 vibration sublevels of the 13CH4 Tetradecad are determined. The comparison of their energy values with corresponding theoretical calculations is discussed. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Quantitative Spectroscopy & Radiative Transfer Elsevier

Assignment and modeling of the absorption spectrum of 13CH4 at 80K in the region of the 2ν3 band (5853–6201cm−1)

Loading next page...
 
/lp/elsevier/assignment-and-modeling-of-the-absorption-spectrum-of-13ch4-at-80k-in-TF9uxoYTfp
Publisher
Elsevier
Copyright
Copyright © 2016 Elsevier Ltd
ISSN
0022-4073
eISSN
1879-1352
D.O.I.
10.1016/j.jqsrt.2015.12.023
Publisher site
See Article on Publisher Site

Abstract

The absorption spectrum of the 13CH4 methane isotopologue has been recently recorded by Differential Absorption Spectroscopy (DAS) at 80K in the 5853–6201cm−1 spectral range. An empirical list of 3717 lines was constructed for this spectral range corresponding to the upper part of the Tetradecad dominated by the 2ν3 band near 5987cm−1. In this work, we present rovibrational analyses of these spectra obtained via two theoretical approaches. Assignments of strong and medium lines were achieved with variational calculations using ab initio potential energy (PES) and dipole moment surfaces. For further analysis a non-empirical effective Hamiltonian (EH) of the methane polyads constructed by high-order Contact Transformations (CT) from an ab initio PES was employed. Initially predicted values of EH parameters were empirically optimized using 2898 assigned line positions fitted with an rms deviation of 5×10−3cm−1. More than 1860 measured line intensities were modeled using the effective dipole transition moments approach with the rms deviation of about 10%. These new data were used for the simultaneous fit of the 13CH4 Hamiltonian parameters of the {Ground state/Dyad/Pentad/Octad/Tetradecad} system and the dipole moment parameters of the {Ground state-Tetradecad} system. Overall, 10 vibrational states and 28 vibration sublevels of the 13CH4 Tetradecad are determined. The comparison of their energy values with corresponding theoretical calculations is discussed.

Journal

Journal of Quantitative Spectroscopy & Radiative TransferElsevier

Published: Jul 1, 2016

References

You’re reading a free preview. Subscribe to read the entire article.


DeepDyve is your
personal research library

It’s your single place to instantly
discover and read the research
that matters to you.

Enjoy affordable access to
over 18 million articles from more than
15,000 peer-reviewed journals.

All for just $49/month

Explore the DeepDyve Library

Search

Query the DeepDyve database, plus search all of PubMed and Google Scholar seamlessly

Organize

Save any article or search result from DeepDyve, PubMed, and Google Scholar... all in one place.

Access

Get unlimited, online access to over 18 million full-text articles from more than 15,000 scientific journals.

Your journals are on DeepDyve

Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.

All the latest content is available, no embargo periods.

See the journals in your area

DeepDyve

Freelancer

DeepDyve

Pro

Price

FREE

$49/month
$360/year

Save searches from
Google Scholar,
PubMed

Create lists to
organize your research

Export lists, citations

Read DeepDyve articles

Abstract access only

Unlimited access to over
18 million full-text articles

Print

20 pages / month

PDF Discount

20% off