The C6H6-(H2O)(2) complex: Theoretical predictions of the structure, energetics, and tunneling dynamics
A detailed theoretical study of the C6H6-(H2O)2 complex is presented. We characterize the structure and energy by means of various potentials and correlated ab initia calculations. The potential surface is extremely flat but the structures obtained with the empirical potentials and ab initia optimiz...
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| Format: | Journal article |
| Language: | English |
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1997
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| _version_ | 1826261965445529600 |
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| author | Sorenson, J Gregory, J Clary, D |
| author_facet | Sorenson, J Gregory, J Clary, D |
| author_sort | Sorenson, J |
| collection | OXFORD |
| description | A detailed theoretical study of the C6H6-(H2O)2 complex is presented. We characterize the structure and energy by means of various potentials and correlated ab initia calculations. The potential surface is extremely flat but the structures obtained with the empirical potentials and ab initia optimizations agree fairly well. Transition states and corresponding reaction paths are calculated for four possible degenerate rearrangements. The splittings for these mechanisms are calculated from quantum simulations with the diffusion Monte Carlo (DMC) approach. We predict that two splittings should be observable in the spectrum. The DMC calculations also allow prediction of vibrationally averaged structures, bond energies, and rotational constants. © 1997 American Institute of Physics. |
| first_indexed | 2024-03-06T19:28:52Z |
| format | Journal article |
| id | oxford-uuid:1cc1f1c7-1091-436b-a69a-8935323f6cd1 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T19:28:52Z |
| publishDate | 1997 |
| record_format | dspace |
| spelling | oxford-uuid:1cc1f1c7-1091-436b-a69a-8935323f6cd12022-03-26T11:07:15ZThe C6H6-(H2O)(2) complex: Theoretical predictions of the structure, energetics, and tunneling dynamicsJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:1cc1f1c7-1091-436b-a69a-8935323f6cd1EnglishSymplectic Elements at Oxford1997Sorenson, JGregory, JClary, DA detailed theoretical study of the C6H6-(H2O)2 complex is presented. We characterize the structure and energy by means of various potentials and correlated ab initia calculations. The potential surface is extremely flat but the structures obtained with the empirical potentials and ab initia optimizations agree fairly well. Transition states and corresponding reaction paths are calculated for four possible degenerate rearrangements. The splittings for these mechanisms are calculated from quantum simulations with the diffusion Monte Carlo (DMC) approach. We predict that two splittings should be observable in the spectrum. The DMC calculations also allow prediction of vibrationally averaged structures, bond energies, and rotational constants. © 1997 American Institute of Physics. |
| spellingShingle | Sorenson, J Gregory, J Clary, D The C6H6-(H2O)(2) complex: Theoretical predictions of the structure, energetics, and tunneling dynamics |
| title | The C6H6-(H2O)(2) complex: Theoretical predictions of the structure, energetics, and tunneling dynamics |
| title_full | The C6H6-(H2O)(2) complex: Theoretical predictions of the structure, energetics, and tunneling dynamics |
| title_fullStr | The C6H6-(H2O)(2) complex: Theoretical predictions of the structure, energetics, and tunneling dynamics |
| title_full_unstemmed | The C6H6-(H2O)(2) complex: Theoretical predictions of the structure, energetics, and tunneling dynamics |
| title_short | The C6H6-(H2O)(2) complex: Theoretical predictions of the structure, energetics, and tunneling dynamics |
| title_sort | c6h6 h2o 2 complex theoretical predictions of the structure energetics and tunneling dynamics |
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