A new ab initio potential energy surface for the collisional excitation of N2H(+) by H2

10 pags.; 14 figs.

Detalhes bibliográficos
Autores: Spielfiedel, A., Senent, María Luisa, Kalugina, Y., Scribano, Y., Balança, C., Lique, F., Feautrier, N.
Tipo de documento: artigo
Estado:Versão publicada
Data de publicação:2015
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositório:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/128144
Acesso em linha:http://hdl.handle.net/10261/128144
Access Level:Acceso aberto
Palavra-chave:Ab initio calculations
Basis sets
Angular momentum
Anisotropy
Potential energy surfaces
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spelling A new ab initio potential energy surface for the collisional excitation of N2H(+) by H2Spielfiedel, A.Senent, María LuisaKalugina, Y.Scribano, Y.Balança, C.Lique, F.Feautrier, N.Ab initio calculationsBasis setsAngular momentumAnisotropyPotential energy surfaces10 pags.; 14 figs.© 2015 AIP Publishing LLC. We compute a new potential energy surface (PES) for the study of the inelastic collisions between N2H+ and H2 molecules. A preliminary study of the reactivity of N2H+ with H2 shows that neglecting reactive channels in collisional excitation studies is certainly valid at low temperatures. The four dimensional (4D) N2H+–H2 PES is obtained from electronic structure calculations using the coupled cluster with single, double, and perturbative triple excitation level of theory. The atoms are described by the augmented correlation consistent triple zeta basis set. Both molecules were treated as rigid rotors. The potential energy surface exhibits a well depth of ≃2530 cm−1. Considering this very deep well, it appears that converged scattering calculations that take into account the rotational structure of both N2H+ and H2 should be very difficult to carry out. To overcome this difficulty, the “adiabatic-hindered-rotor” treatment, which allows para-H2(j = 0) to be treated as if it were spherical, was used in order to reduce the scattering calculations to a 2D problem. The validity of this approach is checked and we find that cross sections and rate coefficients computed from the adiabatic reduced surface are in very good agreement with the full 4D calculationsThis research was supported by the CNRS national program “Physique et Chimie du Milieu Interstellaire.” F.L. and Y.K. also thank the Agence Nationale de la Recherche (ANR-HYDRIDES), contract No. ANR-12-BS05-0011-01. We acknowledge Laurent Pagani for stimulating this work.Peer ReviewedAmerican Institute of PhysicsCentre National de la Recherche Scientifique (France)Agence Nationale de la Recherche (France)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]20152016info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/128144reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Ingléshttp://dx.doi.org/10.1063/1.4923440Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1281442026-05-22T06:33:51Z
dc.title.none.fl_str_mv A new ab initio potential energy surface for the collisional excitation of N2H(+) by H2
title A new ab initio potential energy surface for the collisional excitation of N2H(+) by H2
spellingShingle A new ab initio potential energy surface for the collisional excitation of N2H(+) by H2
Spielfiedel, A.
Ab initio calculations
Basis sets
Angular momentum
Anisotropy
Potential energy surfaces
title_short A new ab initio potential energy surface for the collisional excitation of N2H(+) by H2
title_full A new ab initio potential energy surface for the collisional excitation of N2H(+) by H2
title_fullStr A new ab initio potential energy surface for the collisional excitation of N2H(+) by H2
title_full_unstemmed A new ab initio potential energy surface for the collisional excitation of N2H(+) by H2
title_sort A new ab initio potential energy surface for the collisional excitation of N2H(+) by H2
dc.creator.none.fl_str_mv Spielfiedel, A.
Senent, María Luisa
Kalugina, Y.
Scribano, Y.
Balança, C.
Lique, F.
Feautrier, N.
author Spielfiedel, A.
author_facet Spielfiedel, A.
Senent, María Luisa
Kalugina, Y.
Scribano, Y.
Balança, C.
Lique, F.
Feautrier, N.
author_role author
author2 Senent, María Luisa
Kalugina, Y.
Scribano, Y.
Balança, C.
Lique, F.
Feautrier, N.
author2_role author
author
author
author
author
author
dc.contributor.none.fl_str_mv Centre National de la Recherche Scientifique (France)
Agence Nationale de la Recherche (France)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Ab initio calculations
Basis sets
Angular momentum
Anisotropy
Potential energy surfaces
topic Ab initio calculations
Basis sets
Angular momentum
Anisotropy
Potential energy surfaces
description 10 pags.; 14 figs.
publishDate 2015
dc.date.none.fl_str_mv 2015
2016
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/128144
url http://hdl.handle.net/10261/128144
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv http://dx.doi.org/10.1063/1.4923440
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869425731562373120
score 15,811543

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