CALCULATION OF THE FAR-INFRARED SPECTRA FOR (HF)2, (HCL)2 AND (HBR)2
Calculations of far-infrared spectra for the weakly bound complexes (HF)2, (HCl)2 and (HBr)2 are reported. For (HF)2 and (HCl)2, potentials fitted to ab initio data are used. Spectra are also predicted using simple classical potentials. The method involves diagonalising the Hamiltonian for the dimer...
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| Format: | Journal article |
| Language: | English |
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1991
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| _version_ | 1826294311530004480 |
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| author | Althorpe, S Clary, D Bunker, P |
| author_facet | Althorpe, S Clary, D Bunker, P |
| author_sort | Althorpe, S |
| collection | OXFORD |
| description | Calculations of far-infrared spectra for the weakly bound complexes (HF)2, (HCl)2 and (HBr)2 are reported. For (HF)2 and (HCl)2, potentials fitted to ab initio data are used. Spectra are also predicted using simple classical potentials. The method involves diagonalising the Hamiltonian for the dimer with the monomer and intermolecular bond lengths held fixed. The approach gives very good agreement with energy levels calculated with the close coupling method, particularly for (HCl)2. Furthermore, the simple electrostatic potential gives a spectrum for (HCl)2 that agrees surprisingly well with that obtained from the ab initio potential energy surface. © 1991. |
| first_indexed | 2024-03-07T03:43:42Z |
| format | Journal article |
| id | oxford-uuid:beba28bc-ca86-4324-91aa-b35a705bcc9b |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T03:43:42Z |
| publishDate | 1991 |
| record_format | dspace |
| spelling | oxford-uuid:beba28bc-ca86-4324-91aa-b35a705bcc9b2022-03-27T05:42:18ZCALCULATION OF THE FAR-INFRARED SPECTRA FOR (HF)2, (HCL)2 AND (HBR)2Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:beba28bc-ca86-4324-91aa-b35a705bcc9bEnglishSymplectic Elements at Oxford1991Althorpe, SClary, DBunker, PCalculations of far-infrared spectra for the weakly bound complexes (HF)2, (HCl)2 and (HBr)2 are reported. For (HF)2 and (HCl)2, potentials fitted to ab initio data are used. Spectra are also predicted using simple classical potentials. The method involves diagonalising the Hamiltonian for the dimer with the monomer and intermolecular bond lengths held fixed. The approach gives very good agreement with energy levels calculated with the close coupling method, particularly for (HCl)2. Furthermore, the simple electrostatic potential gives a spectrum for (HCl)2 that agrees surprisingly well with that obtained from the ab initio potential energy surface. © 1991. |
| spellingShingle | Althorpe, S Clary, D Bunker, P CALCULATION OF THE FAR-INFRARED SPECTRA FOR (HF)2, (HCL)2 AND (HBR)2 |
| title | CALCULATION OF THE FAR-INFRARED SPECTRA FOR (HF)2, (HCL)2 AND (HBR)2 |
| title_full | CALCULATION OF THE FAR-INFRARED SPECTRA FOR (HF)2, (HCL)2 AND (HBR)2 |
| title_fullStr | CALCULATION OF THE FAR-INFRARED SPECTRA FOR (HF)2, (HCL)2 AND (HBR)2 |
| title_full_unstemmed | CALCULATION OF THE FAR-INFRARED SPECTRA FOR (HF)2, (HCL)2 AND (HBR)2 |
| title_short | CALCULATION OF THE FAR-INFRARED SPECTRA FOR (HF)2, (HCL)2 AND (HBR)2 |
| title_sort | calculation of the far infrared spectra for hf 2 hcl 2 and hbr 2 |
| work_keys_str_mv | AT althorpes calculationofthefarinfraredspectraforhf2hcl2andhbr2 AT claryd calculationofthefarinfraredspectraforhf2hcl2andhbr2 AT bunkerp calculationofthefarinfraredspectraforhf2hcl2andhbr2 |