CALCULATION OF VANDERWAALS SPECTRA FOR H2HF, D2HF, AND H2DF
Calculations of spectra for the excitation of the van der Waals modes in the weakly bound complexes H2HF, D2HF, and H2DF are reported. An ab initio potential energy surface has been computed using the coupled electron pair approximation with a large basis set. The rovibrational bound states for the...
| Asıl Yazarlar: | , |
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| Materyal Türü: | Journal article |
| Dil: | English |
| Baskı/Yayın Bilgisi: |
1990
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| _version_ | 1826267991871848448 |
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| author | Clary, D Knowles, P |
| author_facet | Clary, D Knowles, P |
| author_sort | Clary, D |
| collection | OXFORD |
| description | Calculations of spectra for the excitation of the van der Waals modes in the weakly bound complexes H2HF, D2HF, and H2DF are reported. An ab initio potential energy surface has been computed using the coupled electron pair approximation with a large basis set. The rovibrational bound states for the complexes are calculated using a variational method. A self-consistent field approach is used to optimize the basis sets for bending and stretching motion in the van der Waals complex. The calculated spectra compare very well with those measured in near-infrared experiments. The computations provide a systematic analysis of the relative stability and rigidity of the different complexes, the very large zero-point energy effects, and the unusual nature of the rovibrational wave functions in these van der Waals molecules. The predicted spectra contain some new bands with surprisingly large intensities that might be detectable in experiments. © 1990 American Institute of Physics. |
| first_indexed | 2024-03-06T21:02:45Z |
| format | Journal article |
| id | oxford-uuid:3b6b2401-6da6-44cc-b86e-5da6d9f6403c |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T21:02:45Z |
| publishDate | 1990 |
| record_format | dspace |
| spelling | oxford-uuid:3b6b2401-6da6-44cc-b86e-5da6d9f6403c2022-03-26T14:07:30ZCALCULATION OF VANDERWAALS SPECTRA FOR H2HF, D2HF, AND H2DFJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:3b6b2401-6da6-44cc-b86e-5da6d9f6403cEnglishSymplectic Elements at Oxford1990Clary, DKnowles, PCalculations of spectra for the excitation of the van der Waals modes in the weakly bound complexes H2HF, D2HF, and H2DF are reported. An ab initio potential energy surface has been computed using the coupled electron pair approximation with a large basis set. The rovibrational bound states for the complexes are calculated using a variational method. A self-consistent field approach is used to optimize the basis sets for bending and stretching motion in the van der Waals complex. The calculated spectra compare very well with those measured in near-infrared experiments. The computations provide a systematic analysis of the relative stability and rigidity of the different complexes, the very large zero-point energy effects, and the unusual nature of the rovibrational wave functions in these van der Waals molecules. The predicted spectra contain some new bands with surprisingly large intensities that might be detectable in experiments. © 1990 American Institute of Physics. |
| spellingShingle | Clary, D Knowles, P CALCULATION OF VANDERWAALS SPECTRA FOR H2HF, D2HF, AND H2DF |
| title | CALCULATION OF VANDERWAALS SPECTRA FOR H2HF, D2HF, AND H2DF |
| title_full | CALCULATION OF VANDERWAALS SPECTRA FOR H2HF, D2HF, AND H2DF |
| title_fullStr | CALCULATION OF VANDERWAALS SPECTRA FOR H2HF, D2HF, AND H2DF |
| title_full_unstemmed | CALCULATION OF VANDERWAALS SPECTRA FOR H2HF, D2HF, AND H2DF |
| title_short | CALCULATION OF VANDERWAALS SPECTRA FOR H2HF, D2HF, AND H2DF |
| title_sort | calculation of vanderwaals spectra for h2hf d2hf and h2df |
| work_keys_str_mv | AT claryd calculationofvanderwaalsspectraforh2hfd2hfandh2df AT knowlesp calculationofvanderwaalsspectraforh2hfd2hfandh2df |