How accurate is the determination of equilibrium structures for van der Waals complexes? The dimer N2O⋯CO as an example

Producción Científica

Detalles Bibliográficos
Autores: Demaison, Jean, Vogt, Natalja, Jin, Yan, Saragi, Rizalina Tama, Juanes San José, Marcos, Lesarri Gómez, Alberto Eugenio
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2021
País:España
Institución:Universidad de Valladolid
Repositorio:UVaDOC. Repositorio Documental de la Universidad de Valladolid
OAI Identifier:oai:uvadoc.uva.es:10324/47814
Acceso en línea:https://doi.org/10.1063/5.0048603
https://uvadoc.uva.es/handle/10324/47814
Access Level:acceso abierto
Palabra clave:Intermolecular forces
Fuerzas intermoleculares
Ab-initio methods
Métodos ab initio
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spelling How accurate is the determination of equilibrium structures for van der Waals complexes? The dimer N2O⋯CO as an exampleDemaison, JeanVogt, NataljaJin, YanSaragi, Rizalina TamaJuanes San José, MarcosLesarri Gómez, Alberto EugenioIntermolecular forcesFuerzas intermolecularesAb-initio methodsMétodos ab initioProducción CientíficaPlausible methods for accurate determination of equilibrium structures of intermolecular clusters have been assessed for the van der Waals dimer N2O⋯CO. In order to assure a large initial dataset of rotational parameters, we first measured the microwave spectra of the 15N2O⋯12CO and 15N2O⋯13CO isotopologs, expanding previous measurements. Then, an anharmonic force field was calculated ab initio and a semi-experimental equilibrium structure was determined. The dimer structure was also calculated at the coupled-cluster level of theory using very large basis sets with diffuse functions and counterpoise correction. It was found that the contributions of the diffuse functions and the counterpoise correction are not additive and do not compensate each other although they have almost the same value but opposite signs. The semi-experimental and ab initio structures were found to be in fair agreement, with the equilibrium distance between the centers of mass of both monomers being 3.825(13) Å and the intermolecular bond length r(C⋯O) = 3.300(9) Å. In this case, the mass-dependent method did not permit us to determine reliable intermolecular parameters. The combination of experimental rotational constants and results of ab initio calculations thus proves to be very sensitive to examine the accuracy of structural determinations in intermolecular clusters, offering insight into other aggregates.Ministerio de Ciencia e Innovación - Fondo Europeo de Desarrollo Regional (grant PGC2018-098561-B-C22)AIP Publishing2021info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://doi.org/10.1063/5.0048603https://uvadoc.uva.es/handle/10324/47814reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolidinstname:Universidad de ValladolidIngléshttps://aip.scitation.org/doi/10.1063/5.0048603info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/4.0/oai:uvadoc.uva.es:10324/478142026-06-13T12:44:47Z
dc.title.none.fl_str_mv How accurate is the determination of equilibrium structures for van der Waals complexes? The dimer N2O⋯CO as an example
title How accurate is the determination of equilibrium structures for van der Waals complexes? The dimer N2O⋯CO as an example
spellingShingle How accurate is the determination of equilibrium structures for van der Waals complexes? The dimer N2O⋯CO as an example
Demaison, Jean
Intermolecular forces
Fuerzas intermoleculares
Ab-initio methods
Métodos ab initio
title_short How accurate is the determination of equilibrium structures for van der Waals complexes? The dimer N2O⋯CO as an example
title_full How accurate is the determination of equilibrium structures for van der Waals complexes? The dimer N2O⋯CO as an example
title_fullStr How accurate is the determination of equilibrium structures for van der Waals complexes? The dimer N2O⋯CO as an example
title_full_unstemmed How accurate is the determination of equilibrium structures for van der Waals complexes? The dimer N2O⋯CO as an example
title_sort How accurate is the determination of equilibrium structures for van der Waals complexes? The dimer N2O⋯CO as an example
dc.creator.none.fl_str_mv Demaison, Jean
Vogt, Natalja
Jin, Yan
Saragi, Rizalina Tama
Juanes San José, Marcos
Lesarri Gómez, Alberto Eugenio
author Demaison, Jean
author_facet Demaison, Jean
Vogt, Natalja
Jin, Yan
Saragi, Rizalina Tama
Juanes San José, Marcos
Lesarri Gómez, Alberto Eugenio
author_role author
author2 Vogt, Natalja
Jin, Yan
Saragi, Rizalina Tama
Juanes San José, Marcos
Lesarri Gómez, Alberto Eugenio
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Intermolecular forces
Fuerzas intermoleculares
Ab-initio methods
Métodos ab initio
topic Intermolecular forces
Fuerzas intermoleculares
Ab-initio methods
Métodos ab initio
description Producción Científica
publishDate 2021
dc.date.none.fl_str_mv 2021
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://doi.org/10.1063/5.0048603
https://uvadoc.uva.es/handle/10324/47814
url https://doi.org/10.1063/5.0048603
https://uvadoc.uva.es/handle/10324/47814
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv https://aip.scitation.org/doi/10.1063/5.0048603
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv AIP Publishing
publisher.none.fl_str_mv AIP Publishing
dc.source.none.fl_str_mv reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolid
instname:Universidad de Valladolid
instname_str Universidad de Valladolid
reponame_str UVaDOC. Repositorio Documental de la Universidad de Valladolid
collection UVaDOC. Repositorio Documental de la Universidad de Valladolid
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300719

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