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Radiative cooling of H(3)O(+) and its deuterated isotopologues

In conjunction with ab initio potential energy and dipole moment surfaces for the electronic ground state, we have made a theoretical study of the radiative lifetimes for the hydronium ion H(3)O(+) and its deuterated isotopologues. We compute the ro-vibrational energy levels and their associated wav...

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Autores principales: Melnikov, Vladlen V., Yurchenko, Sergei N., Tennyson, Jonathan, Jensen, Per
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5315019/
https://www.ncbi.nlm.nih.gov/pubmed/27711706
http://dx.doi.org/10.1039/c6cp04661d
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author Melnikov, Vladlen V.
Yurchenko, Sergei N.
Tennyson, Jonathan
Jensen, Per
author_facet Melnikov, Vladlen V.
Yurchenko, Sergei N.
Tennyson, Jonathan
Jensen, Per
author_sort Melnikov, Vladlen V.
collection PubMed
description In conjunction with ab initio potential energy and dipole moment surfaces for the electronic ground state, we have made a theoretical study of the radiative lifetimes for the hydronium ion H(3)O(+) and its deuterated isotopologues. We compute the ro-vibrational energy levels and their associated wavefunctions together with Einstein coefficients for electric dipole transitions. A detailed analysis of the stability of the ro-vibrational states has been carried out and the longest-living states of the hydronium ions have been identified. We report estimated radiative lifetimes and cooling functions for temperatures <200 K. A number of long-living meta-stable states are identified, capable of population trapping.
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spelling pubmed-53150192017-03-01 Radiative cooling of H(3)O(+) and its deuterated isotopologues Melnikov, Vladlen V. Yurchenko, Sergei N. Tennyson, Jonathan Jensen, Per Phys Chem Chem Phys Chemistry In conjunction with ab initio potential energy and dipole moment surfaces for the electronic ground state, we have made a theoretical study of the radiative lifetimes for the hydronium ion H(3)O(+) and its deuterated isotopologues. We compute the ro-vibrational energy levels and their associated wavefunctions together with Einstein coefficients for electric dipole transitions. A detailed analysis of the stability of the ro-vibrational states has been carried out and the longest-living states of the hydronium ions have been identified. We report estimated radiative lifetimes and cooling functions for temperatures <200 K. A number of long-living meta-stable states are identified, capable of population trapping. Royal Society of Chemistry 2016-10-07 2016-09-01 /pmc/articles/PMC5315019/ /pubmed/27711706 http://dx.doi.org/10.1039/c6cp04661d Text en This journal is © The Royal Society of Chemistry 2016 http://creativecommons.org/licenses/by/3.0/ This is an Open Access article distributed under the terms of the Creative Commons Attribution 3.0 Unported License (http://creativecommons.org/licenses/by/3.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Chemistry
Melnikov, Vladlen V.
Yurchenko, Sergei N.
Tennyson, Jonathan
Jensen, Per
Radiative cooling of H(3)O(+) and its deuterated isotopologues
title Radiative cooling of H(3)O(+) and its deuterated isotopologues
title_full Radiative cooling of H(3)O(+) and its deuterated isotopologues
title_fullStr Radiative cooling of H(3)O(+) and its deuterated isotopologues
title_full_unstemmed Radiative cooling of H(3)O(+) and its deuterated isotopologues
title_short Radiative cooling of H(3)O(+) and its deuterated isotopologues
title_sort radiative cooling of h(3)o(+) and its deuterated isotopologues
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5315019/
https://www.ncbi.nlm.nih.gov/pubmed/27711706
http://dx.doi.org/10.1039/c6cp04661d
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