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- W2391153018 abstract "This work reports a reduced dimensionality rate constant calculation of the H-abstraction reaction from formaldehyde. Quantum scattering calculations are performed treating explicitly the bonds being broken and formed. Geometry optimisations and frequency calculations are done at the MP2/cc-pVTZ level while energies are calculated with the CCSD(T) method. An analytical potential energy surface was developed from a relatively small number of grid points. When compared to semi-classical approaches, the quantum scattering calculations show that quantum tunnelling yields large contributions at low temperatures. At 200 K, we note a difference of about 5 orders of magnitude between transition state theory (TST) and quantum rate constants. Our predicted results show that the quantum and the CVT/SCT rate constants are in reasonable agreement with the available experiment at high temperatures, but that the last one gives better agreement to experimental results at low temperatures." @default.
- W2391153018 created "2016-06-24" @default.
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- W2391153018 date "2016-08-01" @default.
- W2391153018 modified "2023-09-25" @default.
- W2391153018 title "Quantum chemistry and dynamics of the abstraction reaction of H atoms from formaldehyde" @default.
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- W2391153018 doi "https://doi.org/10.1016/j.chemphys.2016.05.007" @default.
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