A close coupling study of the bending relaxation of H2O by collision with He

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dc.contributor.authorStoecklin, T.
dc.contributor.authorCabrera-González, L.D.
dc.contributor.authorDenis-Alpizar, O.
dc.contributor.authorPáez-Hernández, D.
dc.date.accessioned2021-05-14T14:56:46Z
dc.date.available2021-05-14T14:56:46Z
dc.date.issued2021-04
dc.descriptionIndexación Scopuses
dc.description.abstractWe present a close coupling study of the bending relaxation of H2O by collision with He, taking explicitly into account the bending-rotation coupling within the rigid-bender close-coupling method. A 4D potential energy surface is developed based on a large grid of ab initio points calculated at the coupled-cluster single double triple level of theory. The bound states energies of the He-H2O complex are computed and found to be in excellent agreement with previous theoretical calculations. The dynamics results also compare very well with the rigid-rotor results available in the Basecol database and with experimental data for both rotational transitions and bending relaxation. The bending-rotation coupling is also demonstrated to be very efficient in increasing bending relaxation when the rotational excitation of H2O increases. © 2021 Author(s).es
dc.description.urihttps://aip-scitation-org.recursosbiblioteca.unab.cl/doi/10.1063/5.0047718
dc.identifier.citationJournal of Chemical Physics, Volume 154, Issue 14, 14 April 2021, Article number 144307es
dc.identifier.doi10.1063/5.0047718
dc.identifier.issn00219606
dc.identifier.urihttp://repositorio.unab.cl/xmlui/handle/ria/18856
dc.language.isoenes
dc.publisherAmerican Institute of Physics Inc.es
dc.subjectPotential Energy Surfaceses
dc.subjectChinese Continental Scientific Drilling Projectes
dc.subjectRotational Stateses
dc.titleA close coupling study of the bending relaxation of H2O by collision with Hees
dc.typeArtículoes
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