Investigation of coriolis coupling effect on the ND + D reaction
| Autor: | Seda Hekim, Sinan Akpinar |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Physics
010304 chemical physics Wave packet General Physics and Astronomy Flux Semiclassical physics 010402 general chemistry 01 natural sciences Coriolis coupling 0104 chemical sciences Reaction rate constant 0103 physical sciences Potential energy surface Scattering theory Physical and Theoretical Chemistry Atomic physics Quantum |
| Zdroj: | Chemical Physics Letters. 706:87-92 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2018.05.050 |
| Popis: | We present time dependent quantum wave packet calculations for the ND a 1 Δ + D ' 2 S reaction on the modified N H 2 A ∼ 2 A 1 potential energy surface using the real wave packet and flux analysis methods. Initial-state-resolved reaction probabilities, cross sections and rate constants were obtained taking into account the Coriolis Coupling (CC). The significance of including the CC quantum scattering calculations has been revealed by the comparison between the CC and the Centrifugal Sudden (CS) approximation calculation. The calculated thermal reaction rate constant is in a good agreement with the available experimental data and semiclassical results. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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