Large amplitude vibrations in the HFClF complex
Autor(a) principal: | |
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Data de Publicação: | 1997 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Journal of the Brazilian Chemical Society (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50531997000500019 |
Resumo: | The intermolecular large amplitude motions of the HF...ClF complex were studied theoretically. The ab initio intermolecular potential energy surface, calculated at the MP2/DZ+(2d1f/2p1d)//HF/ DZP level of theory including BSSE correction, was used in the solution of the dynamical equations. The frequency for the van der Waals stretching and the frequency and the intensity of the HF...Cl bending were calculated. The frequency results were compared with reported theoretical and the experimental harmonic values. The harmonic stretching frequency calculated is 97.60 cm-1, which is in excellent agreement with the experimental harmonic value of 100 ± 2 cm-1. The frequency value calculated including anharmonicity is 89.38 cm-1. The calculated fundamental frequency of the HF...Cl bending vibration is 13.12 cm-1, while harmonic ab initio calculations predicted a value of 72 cm-1. This significant difference is due to tunneling motion through the HF...Cl angle, which has a barrier to internal rotation of 151 cm-1. The intensities of these transitions at two temperatures have also been calculated. At 10 K, only the fundamental transition is significant, whereas the hot band transition of 81.30 cm-1 between the third and fourth levels dominates the spectrum at 300 K. |
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Journal of the Brazilian Chemical Society (Online) |
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Large amplitude vibrations in the HFClF complextunnelingvan der Waals complexesspectroscopyab initio calculationsThe intermolecular large amplitude motions of the HF...ClF complex were studied theoretically. The ab initio intermolecular potential energy surface, calculated at the MP2/DZ+(2d1f/2p1d)//HF/ DZP level of theory including BSSE correction, was used in the solution of the dynamical equations. The frequency for the van der Waals stretching and the frequency and the intensity of the HF...Cl bending were calculated. The frequency results were compared with reported theoretical and the experimental harmonic values. The harmonic stretching frequency calculated is 97.60 cm-1, which is in excellent agreement with the experimental harmonic value of 100 ± 2 cm-1. The frequency value calculated including anharmonicity is 89.38 cm-1. The calculated fundamental frequency of the HF...Cl bending vibration is 13.12 cm-1, while harmonic ab initio calculations predicted a value of 72 cm-1. This significant difference is due to tunneling motion through the HF...Cl angle, which has a barrier to internal rotation of 151 cm-1. The intensities of these transitions at two temperatures have also been calculated. At 10 K, only the fundamental transition is significant, whereas the hot band transition of 81.30 cm-1 between the third and fourth levels dominates the spectrum at 300 K.Sociedade Brasileira de Química1997-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50531997000500019Journal of the Brazilian Chemical Society v.8 n.5 1997reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50531997000500019info:eu-repo/semantics/openAccessResende,Stella M.Pliego Jr,Josefredo R.Almeida,Wagner B. Deeng2010-09-10T00:00:00Zoai:scielo:S0103-50531997000500019Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2010-09-10T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Large amplitude vibrations in the HFClF complex |
title |
Large amplitude vibrations in the HFClF complex |
spellingShingle |
Large amplitude vibrations in the HFClF complex Resende,Stella M. tunneling van der Waals complexes spectroscopy ab initio calculations |
title_short |
Large amplitude vibrations in the HFClF complex |
title_full |
Large amplitude vibrations in the HFClF complex |
title_fullStr |
Large amplitude vibrations in the HFClF complex |
title_full_unstemmed |
Large amplitude vibrations in the HFClF complex |
title_sort |
Large amplitude vibrations in the HFClF complex |
author |
Resende,Stella M. |
author_facet |
Resende,Stella M. Pliego Jr,Josefredo R. Almeida,Wagner B. De |
author_role |
author |
author2 |
Pliego Jr,Josefredo R. Almeida,Wagner B. De |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Resende,Stella M. Pliego Jr,Josefredo R. Almeida,Wagner B. De |
dc.subject.por.fl_str_mv |
tunneling van der Waals complexes spectroscopy ab initio calculations |
topic |
tunneling van der Waals complexes spectroscopy ab initio calculations |
description |
The intermolecular large amplitude motions of the HF...ClF complex were studied theoretically. The ab initio intermolecular potential energy surface, calculated at the MP2/DZ+(2d1f/2p1d)//HF/ DZP level of theory including BSSE correction, was used in the solution of the dynamical equations. The frequency for the van der Waals stretching and the frequency and the intensity of the HF...Cl bending were calculated. The frequency results were compared with reported theoretical and the experimental harmonic values. The harmonic stretching frequency calculated is 97.60 cm-1, which is in excellent agreement with the experimental harmonic value of 100 ± 2 cm-1. The frequency value calculated including anharmonicity is 89.38 cm-1. The calculated fundamental frequency of the HF...Cl bending vibration is 13.12 cm-1, while harmonic ab initio calculations predicted a value of 72 cm-1. This significant difference is due to tunneling motion through the HF...Cl angle, which has a barrier to internal rotation of 151 cm-1. The intensities of these transitions at two temperatures have also been calculated. At 10 K, only the fundamental transition is significant, whereas the hot band transition of 81.30 cm-1 between the third and fourth levels dominates the spectrum at 300 K. |
publishDate |
1997 |
dc.date.none.fl_str_mv |
1997-01-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50531997000500019 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50531997000500019 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0103-50531997000500019 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
dc.source.none.fl_str_mv |
Journal of the Brazilian Chemical Society v.8 n.5 1997 reponame:Journal of the Brazilian Chemical Society (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Journal of the Brazilian Chemical Society (Online) |
collection |
Journal of the Brazilian Chemical Society (Online) |
repository.name.fl_str_mv |
Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
||office@jbcs.sbq.org.br |
_version_ |
1750318163081297920 |