Quantum scattering and semiclassical transition state theory calculations on chemical reactions of polyatomic molecules in reduced dimensions
The reduced‐dimensionality procedures have particular advantages in applications to chemical reactions of polyatomic molecules. They make quantum reactive scattering (QRS) calculations feasible for many new reactions and allow for suitable potential energy surfaces (PESs) to be produced with minimal...
| Main Authors: | , , |
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| Format: | Book section |
| Language: | English |
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Wiley
2018
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| _version_ | 1797082745191530496 |
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| author | Greene, SM Shan, X Clary, DC |
| author2 | Whaley, KB |
| author_facet | Whaley, KB Greene, SM Shan, X Clary, DC |
| author_sort | Greene, SM |
| collection | OXFORD |
| description | The reduced‐dimensionality procedures have particular advantages in applications to chemical reactions of polyatomic molecules. They make quantum reactive scattering (QRS) calculations feasible for many new reactions and allow for suitable potential energy surfaces (PESs) to be produced with minimal computational expense. This chapter describes some of the recent computations carried out with this reduced dimensionality approach. By combining semiclassical transition state theory (SCTST) with reduced dimensions (RD) procedures, a particularly computationally inexpensive and powerful approach is obtained for calculating rate constants, which retains the accuracy of multidimensional theory to some extent. The chapter describes this approach, where the accuracy of the semiclassical tunneling procedure is also tested by comparison with the quantum scattering‐reduced dimensionality calculations on the hydrogen abstraction and exchange reactions of a variety of hydrocarbon molecules. The examples chosen here for testing these approaches are reactions of hydrocarbon molecules. |
| first_indexed | 2024-03-07T01:32:11Z |
| format | Book section |
| id | oxford-uuid:93f5d127-55fa-431d-b01c-fe13240eaa38 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T01:32:11Z |
| publishDate | 2018 |
| publisher | Wiley |
| record_format | dspace |
| spelling | oxford-uuid:93f5d127-55fa-431d-b01c-fe13240eaa382022-03-26T23:36:01ZQuantum scattering and semiclassical transition state theory calculations on chemical reactions of polyatomic molecules in reduced dimensionsBook sectionhttp://purl.org/coar/resource_type/c_1843uuid:93f5d127-55fa-431d-b01c-fe13240eaa38EnglishSymplectic ElementsWiley2018Greene, SMShan, XClary, DCWhaley, KBThe reduced‐dimensionality procedures have particular advantages in applications to chemical reactions of polyatomic molecules. They make quantum reactive scattering (QRS) calculations feasible for many new reactions and allow for suitable potential energy surfaces (PESs) to be produced with minimal computational expense. This chapter describes some of the recent computations carried out with this reduced dimensionality approach. By combining semiclassical transition state theory (SCTST) with reduced dimensions (RD) procedures, a particularly computationally inexpensive and powerful approach is obtained for calculating rate constants, which retains the accuracy of multidimensional theory to some extent. The chapter describes this approach, where the accuracy of the semiclassical tunneling procedure is also tested by comparison with the quantum scattering‐reduced dimensionality calculations on the hydrogen abstraction and exchange reactions of a variety of hydrocarbon molecules. The examples chosen here for testing these approaches are reactions of hydrocarbon molecules. |
| spellingShingle | Greene, SM Shan, X Clary, DC Quantum scattering and semiclassical transition state theory calculations on chemical reactions of polyatomic molecules in reduced dimensions |
| title | Quantum scattering and semiclassical transition state theory calculations on chemical reactions of polyatomic molecules in reduced dimensions |
| title_full | Quantum scattering and semiclassical transition state theory calculations on chemical reactions of polyatomic molecules in reduced dimensions |
| title_fullStr | Quantum scattering and semiclassical transition state theory calculations on chemical reactions of polyatomic molecules in reduced dimensions |
| title_full_unstemmed | Quantum scattering and semiclassical transition state theory calculations on chemical reactions of polyatomic molecules in reduced dimensions |
| title_short | Quantum scattering and semiclassical transition state theory calculations on chemical reactions of polyatomic molecules in reduced dimensions |
| title_sort | quantum scattering and semiclassical transition state theory calculations on chemical reactions of polyatomic molecules in reduced dimensions |
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