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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...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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Royal Society of Chemistry
2016
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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. |
format | Online Article Text |
id | pubmed-5315019 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
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
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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
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title_short | Radiative cooling of H(3)O(+) and its deuterated isotopologues
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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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