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Improved Theory of the Effective Dipole Moments and Absolute Line Strengths of the XY(2) Asymmetric Top Molecules in the X(2)B(1) Doublet Electronic States

A new effective dipole moment model for the XY(2) ([Formula: see text] −symmetry) molecule in a doublet electronic state is derived that includes (as special cases) all currently known models of effective dipole moments for such types of molecules, and allows us to take into account the influence of...

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Autores principales: Ulenikov, Oleg, Bekhtereva, Elena, Gromova, Olga, Kakaulin, Aleksei, Sydow, Christian, Bauerecker, Sigurd
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10454483/
https://www.ncbi.nlm.nih.gov/pubmed/37628914
http://dx.doi.org/10.3390/ijms241612734
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author Ulenikov, Oleg
Bekhtereva, Elena
Gromova, Olga
Kakaulin, Aleksei
Sydow, Christian
Bauerecker, Sigurd
author_facet Ulenikov, Oleg
Bekhtereva, Elena
Gromova, Olga
Kakaulin, Aleksei
Sydow, Christian
Bauerecker, Sigurd
author_sort Ulenikov, Oleg
collection PubMed
description A new effective dipole moment model for the XY(2) ([Formula: see text] −symmetry) molecule in a doublet electronic state is derived that includes (as special cases) all currently known models of effective dipole moments for such types of molecules, and allows us to take into account the influence of spin–rotation interactions on the effective dipole moment operator that were not considered in the preceding studies. Necessary for the analysis of absolute line strengths, the matrix elements of this dipole moment operator are derived. A comparison with the previous analog models is made and discussed. The efficiency of the obtained results is illustrated, which have been applied to a set of the “forbidden” [Formula: see text] transitions of the [Formula: see text] band of the OClO free radical molecule.
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spelling pubmed-104544832023-08-26 Improved Theory of the Effective Dipole Moments and Absolute Line Strengths of the XY(2) Asymmetric Top Molecules in the X(2)B(1) Doublet Electronic States Ulenikov, Oleg Bekhtereva, Elena Gromova, Olga Kakaulin, Aleksei Sydow, Christian Bauerecker, Sigurd Int J Mol Sci Article A new effective dipole moment model for the XY(2) ([Formula: see text] −symmetry) molecule in a doublet electronic state is derived that includes (as special cases) all currently known models of effective dipole moments for such types of molecules, and allows us to take into account the influence of spin–rotation interactions on the effective dipole moment operator that were not considered in the preceding studies. Necessary for the analysis of absolute line strengths, the matrix elements of this dipole moment operator are derived. A comparison with the previous analog models is made and discussed. The efficiency of the obtained results is illustrated, which have been applied to a set of the “forbidden” [Formula: see text] transitions of the [Formula: see text] band of the OClO free radical molecule. MDPI 2023-08-12 /pmc/articles/PMC10454483/ /pubmed/37628914 http://dx.doi.org/10.3390/ijms241612734 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Ulenikov, Oleg
Bekhtereva, Elena
Gromova, Olga
Kakaulin, Aleksei
Sydow, Christian
Bauerecker, Sigurd
Improved Theory of the Effective Dipole Moments and Absolute Line Strengths of the XY(2) Asymmetric Top Molecules in the X(2)B(1) Doublet Electronic States
title Improved Theory of the Effective Dipole Moments and Absolute Line Strengths of the XY(2) Asymmetric Top Molecules in the X(2)B(1) Doublet Electronic States
title_full Improved Theory of the Effective Dipole Moments and Absolute Line Strengths of the XY(2) Asymmetric Top Molecules in the X(2)B(1) Doublet Electronic States
title_fullStr Improved Theory of the Effective Dipole Moments and Absolute Line Strengths of the XY(2) Asymmetric Top Molecules in the X(2)B(1) Doublet Electronic States
title_full_unstemmed Improved Theory of the Effective Dipole Moments and Absolute Line Strengths of the XY(2) Asymmetric Top Molecules in the X(2)B(1) Doublet Electronic States
title_short Improved Theory of the Effective Dipole Moments and Absolute Line Strengths of the XY(2) Asymmetric Top Molecules in the X(2)B(1) Doublet Electronic States
title_sort improved theory of the effective dipole moments and absolute line strengths of the xy(2) asymmetric top molecules in the x(2)b(1) doublet electronic states
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10454483/
https://www.ncbi.nlm.nih.gov/pubmed/37628914
http://dx.doi.org/10.3390/ijms241612734
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