Comparação entre métodos compostos no cálculo de afinidades por próton e elétron em sistemas moleculares Comparison among composite methods on the calculation of proton and electron affinities in molecular systems
<abstract language="eng">The CBS-4M, CBS-QB3, G2, G2(MP2), G3 and G3(MP2) model chemistry methods have been used to calculate proton and electron affinities for a set of molecular and atomic systems. Agreement with the experimental value for these electronic properties is quite good...
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
2010-01-01
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| Series: | Química Nova |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422010000100033 |
| _version_ | 1818694947774136320 |
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| author | José Carlos B. de Lima Nelson H. Morgon |
| author_facet | José Carlos B. de Lima Nelson H. Morgon |
| author_sort | José Carlos B. de Lima |
| collection | DOAJ |
| description | <abstract language="eng">The CBS-4M, CBS-QB3, G2, G2(MP2), G3 and G3(MP2) model chemistry methods have been used to calculate proton and electron affinities for a set of molecular and atomic systems. Agreement with the experimental value for these electronic properties is quite good considering the uncertainty in the experimental data. A comparison among the six theories using statistical analysis (average value, standard deviation and root-mean-square) showed a better performance of CBS-QB3 to obtain these properties. |
| first_indexed | 2024-12-17T13:37:41Z |
| format | Article |
| id | doaj.art-e1b232a42fac49e7a9961f4d7224915a |
| institution | Directory Open Access Journal |
| issn | 0100-4042 1678-7064 |
| language | English |
| last_indexed | 2024-12-17T13:37:41Z |
| publishDate | 2010-01-01 |
| publisher | Sociedade Brasileira de Química |
| record_format | Article |
| series | Química Nova |
| spelling | doaj.art-e1b232a42fac49e7a9961f4d7224915a2022-12-21T21:46:25ZengSociedade Brasileira de QuímicaQuímica Nova0100-40421678-70642010-01-0133119520210.1590/S0100-40422010000100033Comparação entre métodos compostos no cálculo de afinidades por próton e elétron em sistemas moleculares Comparison among composite methods on the calculation of proton and electron affinities in molecular systemsJosé Carlos B. de LimaNelson H. Morgon<abstract language="eng">The CBS-4M, CBS-QB3, G2, G2(MP2), G3 and G3(MP2) model chemistry methods have been used to calculate proton and electron affinities for a set of molecular and atomic systems. Agreement with the experimental value for these electronic properties is quite good considering the uncertainty in the experimental data. A comparison among the six theories using statistical analysis (average value, standard deviation and root-mean-square) showed a better performance of CBS-QB3 to obtain these properties.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422010000100033composite methodsCBS-QB3 methodproton and electron affinities |
| spellingShingle | José Carlos B. de Lima Nelson H. Morgon Comparação entre métodos compostos no cálculo de afinidades por próton e elétron em sistemas moleculares Comparison among composite methods on the calculation of proton and electron affinities in molecular systems Química Nova composite methods CBS-QB3 method proton and electron affinities |
| title | Comparação entre métodos compostos no cálculo de afinidades por próton e elétron em sistemas moleculares Comparison among composite methods on the calculation of proton and electron affinities in molecular systems |
| title_full | Comparação entre métodos compostos no cálculo de afinidades por próton e elétron em sistemas moleculares Comparison among composite methods on the calculation of proton and electron affinities in molecular systems |
| title_fullStr | Comparação entre métodos compostos no cálculo de afinidades por próton e elétron em sistemas moleculares Comparison among composite methods on the calculation of proton and electron affinities in molecular systems |
| title_full_unstemmed | Comparação entre métodos compostos no cálculo de afinidades por próton e elétron em sistemas moleculares Comparison among composite methods on the calculation of proton and electron affinities in molecular systems |
| title_short | Comparação entre métodos compostos no cálculo de afinidades por próton e elétron em sistemas moleculares Comparison among composite methods on the calculation of proton and electron affinities in molecular systems |
| title_sort | comparacao entre metodos compostos no calculo de afinidades por proton e eletron em sistemas moleculares comparison among composite methods on the calculation of proton and electron affinities in molecular systems |
| topic | composite methods CBS-QB3 method proton and electron affinities |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422010000100033 |
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