Configuration interaction simulation of the NEXAFS photoabsorption spectrum of naphthalene
Autor(a) principal: | |
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Data de Publicação: | 2005 |
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=S0103-50532005000100005 |
Resumo: | The near-edge X-ray absorption fine structure (NEXAFS) spectrum of naphthalene was analysed theoratically using the final state approximation rule. ROHF/SCF calculations were carried out for a localized core-hole cationic state under the Bagus-Schaffer scheme for each channel of inequivalent excitations. CI calculations were performed allowing single and double excitations from carbon 1s electrons to the first ten virtual orbitals. The energies and oscillator strengths were calculated. The final spectrum was generated by convolution of Gaussian peaks with 0.5 eV as FWHM of the statistically-averaged calculated transitions. The theoretical result shows remarkable agreement with the experimental high-resolution NEXAFS data measured at BESSY II. Work is in progress to get better control of the variational wave function collapse problem at CI level through the use of symmetry breaking core-hole excited states (MEG-CI). This methodology might offer a clear and transparent way to take into account the relaxational and correlation energy, the virtual orbital specificity and the required restricted configuration interaction needed to the NEXAFS prediction problem. |
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Journal of the Brazilian Chemical Society (Online) |
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Configuration interaction simulation of the NEXAFS photoabsorption spectrum of naphthaleneab initio calculationsphotoabsorption spectroscopyNEXAFSnaphthaleneThe near-edge X-ray absorption fine structure (NEXAFS) spectrum of naphthalene was analysed theoratically using the final state approximation rule. ROHF/SCF calculations were carried out for a localized core-hole cationic state under the Bagus-Schaffer scheme for each channel of inequivalent excitations. CI calculations were performed allowing single and double excitations from carbon 1s electrons to the first ten virtual orbitals. The energies and oscillator strengths were calculated. The final spectrum was generated by convolution of Gaussian peaks with 0.5 eV as FWHM of the statistically-averaged calculated transitions. The theoretical result shows remarkable agreement with the experimental high-resolution NEXAFS data measured at BESSY II. Work is in progress to get better control of the variational wave function collapse problem at CI level through the use of symmetry breaking core-hole excited states (MEG-CI). This methodology might offer a clear and transparent way to take into account the relaxational and correlation energy, the virtual orbital specificity and the required restricted configuration interaction needed to the NEXAFS prediction problem.Sociedade Brasileira de Química2005-02-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532005000100005Journal of the Brazilian Chemical Society v.16 n.1 2005reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50532005000100005info:eu-repo/semantics/openAccessHollauer,EduardoPrucole,Elísia dos SantosRocco,Maria Luiza M.Netto,Annibal D. PereiraSchöll,AchimFink,Rainereng2005-03-22T00:00:00Zoai:scielo:S0103-50532005000100005Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2005-03-22T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Configuration interaction simulation of the NEXAFS photoabsorption spectrum of naphthalene |
title |
Configuration interaction simulation of the NEXAFS photoabsorption spectrum of naphthalene |
spellingShingle |
Configuration interaction simulation of the NEXAFS photoabsorption spectrum of naphthalene Hollauer,Eduardo ab initio calculations photoabsorption spectroscopy NEXAFS naphthalene |
title_short |
Configuration interaction simulation of the NEXAFS photoabsorption spectrum of naphthalene |
title_full |
Configuration interaction simulation of the NEXAFS photoabsorption spectrum of naphthalene |
title_fullStr |
Configuration interaction simulation of the NEXAFS photoabsorption spectrum of naphthalene |
title_full_unstemmed |
Configuration interaction simulation of the NEXAFS photoabsorption spectrum of naphthalene |
title_sort |
Configuration interaction simulation of the NEXAFS photoabsorption spectrum of naphthalene |
author |
Hollauer,Eduardo |
author_facet |
Hollauer,Eduardo Prucole,Elísia dos Santos Rocco,Maria Luiza M. Netto,Annibal D. Pereira Schöll,Achim Fink,Rainer |
author_role |
author |
author2 |
Prucole,Elísia dos Santos Rocco,Maria Luiza M. Netto,Annibal D. Pereira Schöll,Achim Fink,Rainer |
author2_role |
author author author author author |
dc.contributor.author.fl_str_mv |
Hollauer,Eduardo Prucole,Elísia dos Santos Rocco,Maria Luiza M. Netto,Annibal D. Pereira Schöll,Achim Fink,Rainer |
dc.subject.por.fl_str_mv |
ab initio calculations photoabsorption spectroscopy NEXAFS naphthalene |
topic |
ab initio calculations photoabsorption spectroscopy NEXAFS naphthalene |
description |
The near-edge X-ray absorption fine structure (NEXAFS) spectrum of naphthalene was analysed theoratically using the final state approximation rule. ROHF/SCF calculations were carried out for a localized core-hole cationic state under the Bagus-Schaffer scheme for each channel of inequivalent excitations. CI calculations were performed allowing single and double excitations from carbon 1s electrons to the first ten virtual orbitals. The energies and oscillator strengths were calculated. The final spectrum was generated by convolution of Gaussian peaks with 0.5 eV as FWHM of the statistically-averaged calculated transitions. The theoretical result shows remarkable agreement with the experimental high-resolution NEXAFS data measured at BESSY II. Work is in progress to get better control of the variational wave function collapse problem at CI level through the use of symmetry breaking core-hole excited states (MEG-CI). This methodology might offer a clear and transparent way to take into account the relaxational and correlation energy, the virtual orbital specificity and the required restricted configuration interaction needed to the NEXAFS prediction problem. |
publishDate |
2005 |
dc.date.none.fl_str_mv |
2005-02-01 |
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=S0103-50532005000100005 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532005000100005 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0103-50532005000100005 |
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.16 n.1 2005 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_ |
1750318166121119744 |