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A new approach to calculations of intensities of vibrational overtone transitions |
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| Affiliation: | 1. Laboratory of Technology and Solid Properties (LTPS), Abdelhamid Ibn Badis University of Mostaganem, 27000 Mostaganem, Algeria;2. Process Engineering Department, Faculty of Technology, Dr. Moulay Tahar University of Saïda, 20000 Saida, Algeria;3. Department of Chemistry, University of Gujrat, Gujrat-50700, Pakistan;4. Department of Chemistry, Govt. College Women University, Sialkot-51300, Pakistan;5. Department of Chemistry, Faculty of Science, Umm Al-Qura University, Makkah 21955, Saudi Arabia;6. Chemistry Department, Faculty of Exact Sciences and Informatic, Hassiba Benbouali University, Chlef, 02000, Algeria;7. Chemistry Department, Faculty of Science, Assiut University, 71516 Assiut, Egypt |
| Abstract: | A new approach to the theory of intensities of vibrational overtone transitions is formulated in terms of vibrational coupling of the molecular ground state to excited electronic states. Model calculations indicate an important role of nuclear geometry of the excited electronic states in determining overtone spectra. It is shown that the observed overtone spectrum of the CH stretching mode in benzene can be reproduced theoretically with the assumption that CH bond lengths in the elu electronic state are shortened relative to the ground configuration. A simple rule for qualitative prediction of the overtone spectra for diatomic molecules is proposed. |
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