Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu+H-2 -> MuH+H
A fundamental issue in the field of reaction dynamics is the inclusion of the quantum mechanical (QM) effects such as zero point energy (ZPE) and tunneling in molecular dynamics simulations, and in particular in the calculation of chemical reaction rates. In this work we study the chemical reaction...
| Main Authors: | , , , |
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| Format: | Journal article |
| Language: | English |
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2012
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| _version_ | 1826272454016761856 |
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| author | Perez de Tudela, R Aoiz, F Suleimanov, Y Manolopoulos, D |
| author_facet | Perez de Tudela, R Aoiz, F Suleimanov, Y Manolopoulos, D |
| author_sort | Perez de Tudela, R |
| collection | OXFORD |
| description | A fundamental issue in the field of reaction dynamics is the inclusion of the quantum mechanical (QM) effects such as zero point energy (ZPE) and tunneling in molecular dynamics simulations, and in particular in the calculation of chemical reaction rates. In this work we study the chemical reaction between a muonium atom and a hydrogen molecule. The recently developed ring polymer molecular dynamics (RPMD) technique is used, and the results are compared with those of other methods. For this reaction, the thermal rate coefficients calculated with RPMD are found to be in excellent agreement with the results of an accurate QM calculation. The very minor discrepancies are within the convergence error even at very low temperatures. This exceptionally good agreement can be attributed to the dominant role of ZPE in the reaction, which is accounted for extremely well by RPMD. Tunneling only plays a minor role in the reaction. © 2012 American Chemical Society. |
| first_indexed | 2024-03-06T22:12:50Z |
| format | Journal article |
| id | oxford-uuid:5264d1ce-0252-4e6b-9982-41949ecbb987 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T22:12:50Z |
| publishDate | 2012 |
| record_format | dspace |
| spelling | oxford-uuid:5264d1ce-0252-4e6b-9982-41949ecbb9872022-03-26T16:25:16ZChemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu+H-2 -> MuH+HJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:5264d1ce-0252-4e6b-9982-41949ecbb987EnglishSymplectic Elements at Oxford2012Perez de Tudela, RAoiz, FSuleimanov, YManolopoulos, DA fundamental issue in the field of reaction dynamics is the inclusion of the quantum mechanical (QM) effects such as zero point energy (ZPE) and tunneling in molecular dynamics simulations, and in particular in the calculation of chemical reaction rates. In this work we study the chemical reaction between a muonium atom and a hydrogen molecule. The recently developed ring polymer molecular dynamics (RPMD) technique is used, and the results are compared with those of other methods. For this reaction, the thermal rate coefficients calculated with RPMD are found to be in excellent agreement with the results of an accurate QM calculation. The very minor discrepancies are within the convergence error even at very low temperatures. This exceptionally good agreement can be attributed to the dominant role of ZPE in the reaction, which is accounted for extremely well by RPMD. Tunneling only plays a minor role in the reaction. © 2012 American Chemical Society. |
| spellingShingle | Perez de Tudela, R Aoiz, F Suleimanov, Y Manolopoulos, D Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu+H-2 -> MuH+H |
| title | Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu+H-2 -> MuH+H |
| title_full | Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu+H-2 -> MuH+H |
| title_fullStr | Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu+H-2 -> MuH+H |
| title_full_unstemmed | Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu+H-2 -> MuH+H |
| title_short | Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu+H-2 -> MuH+H |
| title_sort | chemical reaction rates from ring polymer molecular dynamics zero point energy conservation in mu h 2 gt muh h |
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