Theoretical Investigations on Valence Vibronic Transitions
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| Format: | Artículo científico |
| Langue: | en |
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Sociedade Brasileira de Física
2005
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| _version_ | 1876487247720611840 |
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| author | Itamar Borges |
| author_facet | Itamar Borges |
| contents | Theoretical Investigations on Valence Vibronic Transitions Itamar Borges Alexandre B. Rocha Carlos Eduardo Bielschowsky Física, Astronomía y Matemáticas This article reviews previously employed methods to study several valence electronic transitions, opticallyforbidden or not, enhancing intensity through vibronic coupling. Electronic transition dipole moments were calculatedusing several ab initio methods including electron correlation. In this method the square of the electronictransition dipole moments are directly calculated along the normal coordinates of vibration and then expandedwith a polynomial function. Afterwards, analytical vibrational integration using harmonic wave functions, ofthe square of the transition moments function, allows us to obtain partial (i.e. for each vibrational mode) andtotal optical oscillator strengths (OOS), for the vibronic transition of interest. We illustrate the accuracy of themethod through valence transitions of benzene (C6H6), formaldehyde (H2CO), acetone (C3H6O) and formicacid (HCOOH). 2005 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46435611 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.4A Vol.35 |
| format | Artículo científico |
| id | redalyc_46435611 |
| institution | Redalyc |
| language | en |
| publishDate | 2005 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | Theoretical Investigations on Valence Vibronic Transitions Itamar Borges Física, Astronomía y Matemáticas Theoretical Investigations on Valence Vibronic Transitions Itamar Borges Alexandre B. Rocha Carlos Eduardo Bielschowsky Física, Astronomía y Matemáticas This article reviews previously employed methods to study several valence electronic transitions, opticallyforbidden or not, enhancing intensity through vibronic coupling. Electronic transition dipole moments were calculatedusing several ab initio methods including electron correlation. In this method the square of the electronictransition dipole moments are directly calculated along the normal coordinates of vibration and then expandedwith a polynomial function. Afterwards, analytical vibrational integration using harmonic wave functions, ofthe square of the transition moments function, allows us to obtain partial (i.e. for each vibrational mode) andtotal optical oscillator strengths (OOS), for the vibronic transition of interest. We illustrate the accuracy of themethod through valence transitions of benzene (C6H6), formaldehyde (H2CO), acetone (C3H6O) and formicacid (HCOOH). 2005 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46435611 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.4A Vol.35 |
| title | Theoretical Investigations on Valence Vibronic Transitions |
| topic | Física, Astronomía y Matemáticas |
| url | https://www.redalyc.org/articulo.oa?id=46435611 |