Ab initio variational predictions for understanding highly congested spectra: rovibrational assignment of 108 new methane sub-bands in the icosad range (6280

Ab initio variational predictions for understanding highly congested spectra: rovibrational assignment of 108 new methane sub-bands in the icosad range (6280–7800 cm−1)

Published:2016 Issue:1 Volume:18 Page:176-189
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Rey Michaël¹²³,Nikitin Andrei V.⁴⁵⁶⁷⁸,Campargue Alain⁹¹⁰¹¹³¹²,Kassi Samir⁹¹⁰¹¹³¹²,Mondelain Didier⁹¹⁰¹¹³¹²,Tyuterev Vladimir G.¹²³

Affiliation:

1. Groupe de Spectrométrie Moléculaire et Atmosphérique

2. Reims Cedex 2

3. France

4. Laboratory of Theoretical Spectroscopy

5. Institute of Atmospheric Optics

6. SB RAS

7. 634055 TOMSK

8. Russia

9. Univ. Grenoble Alpes

10. LIPhy

11. F-38000 Grenoble

12. CNRS

Abstract

This work demonstrates for the first time how accurate first principles global calculations allow assigning complicated spectra of a molecule with more than 4 atoms.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C5CP05265C

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