Journal Article

PUBDB-2019-02523

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Variationally Computed IR Line List for the Methyl Radical CH$_3$

Adam, A. Y. ; Yachmenev, A.CFEL*DESY* ; Yurchenko, S. N. ; Jensen, P. (Corresponding author)

2019
ACS Washington, DC

This record in other databases:        

Please use a persistent id in citations: doi:10.1021/acs.jpca.9b02919  doi:10.3204/PUBDB-2019-02523

Abstract: We present the first variational calculation of a hot-temperature ab initio line list for the CH$_3$ radical. It is based on a high-level ab initio potential energy surface and dipole moment surface of CH$_3$ in the ground electronic state. The ro-vibrational energy levels and Einstein $A$ coefficients were calculated using the general-molecule variational approach implemented in the computer program TROVE. Vibrational energies and vibrational intensities are found to be in very good agreement with the available experimental data. The line list comprises 9 127 123 ro-vibrational states ($J ≤ 40$) and 2 058 655 166 transitions, covering the wavenumber range up to 10 000 cm$^{–1}$ and should be suitable for temperatures up to $T = 1500$ K.

Note: © American Chemical Society

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Contributing Institute(s):

1. CFEL-CMI (FS-CFEL-CMI)
2. CFEL-Coherent X-Ray Imaging (FS-CFEL-1)

Research Program(s):

1. 6211 - Extreme States of Matter: From Cold Ions to Hot Plasmas (POF3-621) (POF3-621)
2. CUI - Hamburger Zentrum für ultraschnelle Beobachtung (194651731) (194651731)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2019

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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Linked articles:

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Dataset Adam, A. Y. ; Yachmenev, A.Extern*DESY* ; Yurchenko, S. N. ; Jensen, P. (Corresponding author)Extern*
Supplementary material: A variationally computed IR line list for the methyl radical CH$_3$
Washington, DC : Zenodo (2019) [10.5281/ZENODO.2607733]2019   BibTeX | EndNote: XML, Text | RIS

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