Ab initio determination of band structures of vibrational spectra of non-rigid molecules. Applications to methylamine and dimethylamine

The ab initio determination of the band structures of infrared spectra is described giving as examples the methyl torsion and amine wagging in methylamine and the double torsion in dimethylamine. In addition, the influence of the amine hydrogen symmetric bending and the CNC skeleton symmetric bendin...

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Autores: Smeyers, Y. G., Senent, María Luisa, Villa, M.
Tipo de recurso: artículo
Fecha de publicación:1998
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:dnet:digitalcsic_::0bff0cf8026ef02e574efc629f70d4fb
Acceso en línea:http://hdl.handle.net/10261/67251
Access Level:acceso abierto
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spelling Ab initio determination of band structures of vibrational spectra of non-rigid molecules. Applications to methylamine and dimethylamineSmeyers, Y. G.Senent, María LuisaVilla, M.The ab initio determination of the band structures of infrared spectra is described giving as examples the methyl torsion and amine wagging in methylamine and the double torsion in dimethylamine. In addition, the influence of the amine hydrogen symmetric bending and the CNC skeleton symmetric bending is considered in methylamine and dimethylamine, respectively. For this purpose, the potential energy sufaces and kinetic parameters are determined at the RHF/MP2 levels with large basis sets. The numerical results are fitted as a function of the vibrational angles to conveniently symmetry adapted functional forms. The Schrödinger equations for the nuclear motions solved by expanding the solutions into products of trigonometric functions. From the energy levels, the vibrational functions and the electric dipole moment variations the bands locations and intensities are determined. The calculated spectra are compared with the available experimental data. In the case of methylamine, the torsional splittings and frequencies are relatively well reproduced, whereas the wagging frequencies appear to be slightly too high. In the case, of dimethylamine, the symmetric and antisymmmetric torsion modes are very well reproduced, whereas the CNC bending frequencies appear also to be too high. © 1999 Academic Press Inc.Y.G.S. and M.L.S. wish to thank the >Comisión lnterministerial de Ciencias y Tecnología> of Spain for financial support through grant nQ PB93-0185, M.V. would like to thank the CSIC (Spain) and CONACYT (Mexico) for a sabbatical fellowship.Peer ReviewedAcademic Press2013201319982013info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501http://hdl.handle.net/10261/67251reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglésinfo:eu-repo/semantics/openAccessoai:dnet:digitalcsic_::0bff0cf8026ef02e574efc629f70d4fb2026-05-22T06:33:51Z
dc.title.none.fl_str_mv Ab initio determination of band structures of vibrational spectra of non-rigid molecules. Applications to methylamine and dimethylamine
title Ab initio determination of band structures of vibrational spectra of non-rigid molecules. Applications to methylamine and dimethylamine
spellingShingle Ab initio determination of band structures of vibrational spectra of non-rigid molecules. Applications to methylamine and dimethylamine
Smeyers, Y. G.
title_short Ab initio determination of band structures of vibrational spectra of non-rigid molecules. Applications to methylamine and dimethylamine
title_full Ab initio determination of band structures of vibrational spectra of non-rigid molecules. Applications to methylamine and dimethylamine
title_fullStr Ab initio determination of band structures of vibrational spectra of non-rigid molecules. Applications to methylamine and dimethylamine
title_full_unstemmed Ab initio determination of band structures of vibrational spectra of non-rigid molecules. Applications to methylamine and dimethylamine
title_sort Ab initio determination of band structures of vibrational spectra of non-rigid molecules. Applications to methylamine and dimethylamine
dc.creator.none.fl_str_mv Smeyers, Y. G.
Senent, María Luisa
Villa, M.
author Smeyers, Y. G.
author_facet Smeyers, Y. G.
Senent, María Luisa
Villa, M.
author_role author
author2 Senent, María Luisa
Villa, M.
author2_role author
author
description The ab initio determination of the band structures of infrared spectra is described giving as examples the methyl torsion and amine wagging in methylamine and the double torsion in dimethylamine. In addition, the influence of the amine hydrogen symmetric bending and the CNC skeleton symmetric bending is considered in methylamine and dimethylamine, respectively. For this purpose, the potential energy sufaces and kinetic parameters are determined at the RHF/MP2 levels with large basis sets. The numerical results are fitted as a function of the vibrational angles to conveniently symmetry adapted functional forms. The Schrödinger equations for the nuclear motions solved by expanding the solutions into products of trigonometric functions. From the energy levels, the vibrational functions and the electric dipole moment variations the bands locations and intensities are determined. The calculated spectra are compared with the available experimental data. In the case of methylamine, the torsional splittings and frequencies are relatively well reproduced, whereas the wagging frequencies appear to be slightly too high. In the case, of dimethylamine, the symmetric and antisymmmetric torsion modes are very well reproduced, whereas the CNC bending frequencies appear also to be too high. © 1999 Academic Press Inc.
publishDate 1998
dc.date.none.fl_str_mv 1998
2013
2013
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dc.type.none.fl_str_mv info:eu-repo/semantics/article
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dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/67251
url http://hdl.handle.net/10261/67251
dc.language.none.fl_str_mv Inglés
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dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
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dc.publisher.none.fl_str_mv Academic Press
publisher.none.fl_str_mv Academic Press
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
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