Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelho Computational implementation of the model charge-charge flux-dipole flux for calculation and analysis of infrared intensities
<abstract language="eng">The first computational implementation that automates the procedures involved in the calculation of infrared intensities using the charge-charge flux-dipole flux model is presented. The atomic charges and dipoles from the Quantum Theory of Atoms in Molecules...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
2008-01-01
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| Series: | Química Nova |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422008000700030 |
| _version_ | 1818141757552984064 |
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| author | Thiago C. F. Gomes João Viçozo da Silva Jr. Luciano N. Vidal Pedro A. M. Vazquez Roy E. Bruns |
| author_facet | Thiago C. F. Gomes João Viçozo da Silva Jr. Luciano N. Vidal Pedro A. M. Vazquez Roy E. Bruns |
| author_sort | Thiago C. F. Gomes |
| collection | DOAJ |
| description | <abstract language="eng">The first computational implementation that automates the procedures involved in the calculation of infrared intensities using the charge-charge flux-dipole flux model is presented. The atomic charges and dipoles from the Quantum Theory of Atoms in Molecules (QTAIM) model was programmed for Morphy98, Gaussian98 and Gaussian03 programs outputs, but for the ChelpG parameters only the Gaussian programs are supported. Results of illustrative but new calculations for the water, ammonia and methane molecules at the MP2/6-311++G(3d,3p) theoretical level, using the ChelpG and QTAIM/Morphy charges and dipoles are presented. These results showed excellent agreement with analytical results obtained directly at the MP2/6-311++G(3d,3p) level of theory. |
| first_indexed | 2024-12-11T11:04:57Z |
| format | Article |
| id | doaj.art-2a145759e7944913a2e7f2baaeadfb37 |
| institution | Directory Open Access Journal |
| issn | 0100-4042 1678-7064 |
| language | English |
| last_indexed | 2024-12-11T11:04:57Z |
| publishDate | 2008-01-01 |
| publisher | Sociedade Brasileira de Química |
| record_format | Article |
| series | Química Nova |
| spelling | doaj.art-2a145759e7944913a2e7f2baaeadfb372022-12-22T01:09:44ZengSociedade Brasileira de QuímicaQuímica Nova0100-40421678-70642008-01-013171750175410.1590/S0100-40422008000700030Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelho Computational implementation of the model charge-charge flux-dipole flux for calculation and analysis of infrared intensitiesThiago C. F. GomesJoão Viçozo da Silva Jr.Luciano N. VidalPedro A. M. VazquezRoy E. Bruns<abstract language="eng">The first computational implementation that automates the procedures involved in the calculation of infrared intensities using the charge-charge flux-dipole flux model is presented. The atomic charges and dipoles from the Quantum Theory of Atoms in Molecules (QTAIM) model was programmed for Morphy98, Gaussian98 and Gaussian03 programs outputs, but for the ChelpG parameters only the Gaussian programs are supported. Results of illustrative but new calculations for the water, ammonia and methane molecules at the MP2/6-311++G(3d,3p) theoretical level, using the ChelpG and QTAIM/Morphy charges and dipoles are presented. These results showed excellent agreement with analytical results obtained directly at the MP2/6-311++G(3d,3p) level of theory.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422008000700030ab initio and DFT electronic structure methodsCCFDF/QTAIM and CCFDF/ChelpG absolute infrared intensitiesmolecular spectroscopy |
| spellingShingle | Thiago C. F. Gomes João Viçozo da Silva Jr. Luciano N. Vidal Pedro A. M. Vazquez Roy E. Bruns Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelho Computational implementation of the model charge-charge flux-dipole flux for calculation and analysis of infrared intensities Química Nova ab initio and DFT electronic structure methods CCFDF/QTAIM and CCFDF/ChelpG absolute infrared intensities molecular spectroscopy |
| title | Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelho Computational implementation of the model charge-charge flux-dipole flux for calculation and analysis of infrared intensities |
| title_full | Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelho Computational implementation of the model charge-charge flux-dipole flux for calculation and analysis of infrared intensities |
| title_fullStr | Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelho Computational implementation of the model charge-charge flux-dipole flux for calculation and analysis of infrared intensities |
| title_full_unstemmed | Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelho Computational implementation of the model charge-charge flux-dipole flux for calculation and analysis of infrared intensities |
| title_short | Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelho Computational implementation of the model charge-charge flux-dipole flux for calculation and analysis of infrared intensities |
| title_sort | implementacao computacional do modelo carga fluxo de carga fluxo de dipolo para calculo e interpretacao das intensidades do espectro infravermelho computational implementation of the model charge charge flux dipole flux for calculation and analysis of infrared intensities |
| topic | ab initio and DFT electronic structure methods CCFDF/QTAIM and CCFDF/ChelpG absolute infrared intensities molecular spectroscopy |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422008000700030 |
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