Coordenadas cartesianas moleculares a partir da geometria dos modos normais de vibração
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Publication Date: | 2007 |
Other Authors: | , |
Format: | Article |
Language: | por |
Source: | Química Nova (Online) |
Download full: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422007000200046 |
Summary: | A simple method to obtain molecular Cartesian coordinates as a function of vibrational normal modes is presented in this work. The method does not require the definition of special matrices, like the F and G of Wilson, neither of group theory. The Eckart's conditions together with the diagonalization of kinetic and potential energy are the only required expressions. This makes the present approach appropriate to be used as a preliminary study for more advanced concepts concerning vibrational analysis. Examples are given for diatomic and triatomic molecules. |
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Coordenadas cartesianas moleculares a partir da geometria dos modos normais de vibraçãonormal modesCartesian coordinatesvibrational analysisA simple method to obtain molecular Cartesian coordinates as a function of vibrational normal modes is presented in this work. The method does not require the definition of special matrices, like the F and G of Wilson, neither of group theory. The Eckart's conditions together with the diagonalization of kinetic and potential energy are the only required expressions. This makes the present approach appropriate to be used as a preliminary study for more advanced concepts concerning vibrational analysis. Examples are given for diatomic and triatomic molecules.Sociedade Brasileira de Química2007-04-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422007000200046Química Nova v.30 n.2 2007reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422007000200046info:eu-repo/semantics/openAccessBorges,EmílioBraga,João PedroBelchior,Jadson Cláudiopor2007-03-13T00:00:00Zoai:scielo:S0100-40422007000200046Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2007-03-13T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Coordenadas cartesianas moleculares a partir da geometria dos modos normais de vibração |
title |
Coordenadas cartesianas moleculares a partir da geometria dos modos normais de vibração |
spellingShingle |
Coordenadas cartesianas moleculares a partir da geometria dos modos normais de vibração Borges,Emílio normal modes Cartesian coordinates vibrational analysis |
title_short |
Coordenadas cartesianas moleculares a partir da geometria dos modos normais de vibração |
title_full |
Coordenadas cartesianas moleculares a partir da geometria dos modos normais de vibração |
title_fullStr |
Coordenadas cartesianas moleculares a partir da geometria dos modos normais de vibração |
title_full_unstemmed |
Coordenadas cartesianas moleculares a partir da geometria dos modos normais de vibração |
title_sort |
Coordenadas cartesianas moleculares a partir da geometria dos modos normais de vibração |
author |
Borges,Emílio |
author_facet |
Borges,Emílio Braga,João Pedro Belchior,Jadson Cláudio |
author_role |
author |
author2 |
Braga,João Pedro Belchior,Jadson Cláudio |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Borges,Emílio Braga,João Pedro Belchior,Jadson Cláudio |
dc.subject.por.fl_str_mv |
normal modes Cartesian coordinates vibrational analysis |
topic |
normal modes Cartesian coordinates vibrational analysis |
description |
A simple method to obtain molecular Cartesian coordinates as a function of vibrational normal modes is presented in this work. The method does not require the definition of special matrices, like the F and G of Wilson, neither of group theory. The Eckart's conditions together with the diagonalization of kinetic and potential energy are the only required expressions. This makes the present approach appropriate to be used as a preliminary study for more advanced concepts concerning vibrational analysis. Examples are given for diatomic and triatomic molecules. |
publishDate |
2007 |
dc.date.none.fl_str_mv |
2007-04-01 |
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=S0100-40422007000200046 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422007000200046 |
dc.language.iso.fl_str_mv |
por |
language |
por |
dc.relation.none.fl_str_mv |
10.1590/S0100-40422007000200046 |
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 |
Química Nova v.30 n.2 2007 reponame:Química Nova (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Química Nova (Online) |
collection |
Química Nova (Online) |
repository.name.fl_str_mv |
Química Nova (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
quimicanova@sbq.org.br |
_version_ |
1750318106124746752 |