Coupled Anharmonic Vibrational Dynamics of the Hydrogen Bond in Binary Complexes
We report anharmonic vibrational analyses of the coupling between the red-shifted high frequency HFstretching vibrations and low frequency intermolecular modes in the hydrogen-bonded complexes thiirane-HF and H2 O-HF. The important non-diagonal anharmonicities found in high-level ab initio...
| Main Authors: | , , |
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| Format: | Article |
| Language: | deu |
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Swiss Chemical Society
2004-05-01
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| Series: | CHIMIA |
| Subjects: | |
| Online Access: | https://chimia.ch/chimia/article/view/3848 |
| _version_ | 1797987420025651200 |
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| author | Manuel Goubet Bruno Madebène Marius Lewerenz |
| author_facet | Manuel Goubet Bruno Madebène Marius Lewerenz |
| author_sort | Manuel Goubet |
| collection | DOAJ |
| description |
We report anharmonic vibrational analyses of the coupling between the red-shifted high frequency HFstretching vibrations and low frequency intermolecular modes in the hydrogen-bonded complexes thiirane-HF and H2 O-HF. The important non-diagonal anharmonicities found in high-level
ab initio calculations are consistent with recent experimental results. The physical origin of the coupling mechanism implies that a physically correct treatment of hydrogen-bond induced vibrational red shifts requires a vibrational treatment far beyond the customary one-dimensional approach
combined with large basis set electronic structure calculations.
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| first_indexed | 2024-04-11T07:48:23Z |
| format | Article |
| id | doaj.art-7717038bb5f6451e9a09f29923c5aa4e |
| institution | Directory Open Access Journal |
| issn | 0009-4293 2673-2424 |
| language | deu |
| last_indexed | 2024-04-11T07:48:23Z |
| publishDate | 2004-05-01 |
| publisher | Swiss Chemical Society |
| record_format | Article |
| series | CHIMIA |
| spelling | doaj.art-7717038bb5f6451e9a09f29923c5aa4e2022-12-22T04:36:10ZdeuSwiss Chemical SocietyCHIMIA0009-42932673-24242004-05-0158510.2533/000942904777677803Coupled Anharmonic Vibrational Dynamics of the Hydrogen Bond in Binary ComplexesManuel GoubetBruno MadebèneMarius Lewerenz We report anharmonic vibrational analyses of the coupling between the red-shifted high frequency HFstretching vibrations and low frequency intermolecular modes in the hydrogen-bonded complexes thiirane-HF and H2 O-HF. The important non-diagonal anharmonicities found in high-level ab initio calculations are consistent with recent experimental results. The physical origin of the coupling mechanism implies that a physically correct treatment of hydrogen-bond induced vibrational red shifts requires a vibrational treatment far beyond the customary one-dimensional approach combined with large basis set electronic structure calculations. https://chimia.ch/chimia/article/view/3848Hydrogen-bonded complexesHydrogen fluorideThiraneVibrational dynamicsWater |
| spellingShingle | Manuel Goubet Bruno Madebène Marius Lewerenz Coupled Anharmonic Vibrational Dynamics of the Hydrogen Bond in Binary Complexes CHIMIA Hydrogen-bonded complexes Hydrogen fluoride Thirane Vibrational dynamics Water |
| title | Coupled Anharmonic Vibrational Dynamics of the Hydrogen Bond in Binary Complexes |
| title_full | Coupled Anharmonic Vibrational Dynamics of the Hydrogen Bond in Binary Complexes |
| title_fullStr | Coupled Anharmonic Vibrational Dynamics of the Hydrogen Bond in Binary Complexes |
| title_full_unstemmed | Coupled Anharmonic Vibrational Dynamics of the Hydrogen Bond in Binary Complexes |
| title_short | Coupled Anharmonic Vibrational Dynamics of the Hydrogen Bond in Binary Complexes |
| title_sort | coupled anharmonic vibrational dynamics of the hydrogen bond in binary complexes |
| topic | Hydrogen-bonded complexes Hydrogen fluoride Thirane Vibrational dynamics Water |
| url | https://chimia.ch/chimia/article/view/3848 |
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