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|Title:||Quantum dynamics on new potential energy surfaces for the H2+OH→H2O+H reaction||Authors:||Yang, M.
|Issue Date:||15-Mar-2001||Citation:||Yang, M., Zhang, D.H., Collins, M.A., Lee, S.-Y. (2001-03-15). Quantum dynamics on new potential energy surfaces for the H2+OH→H2O+H reaction. Journal of Chemical Physics 114 (11) : 4759-4762. ScholarBank@NUS Repository. https://doi.org/10.1063/1.1354145||Abstract:||For the H2+OH reaction, quantum dynamics on two interpolated potential energy surfaces (PES) was studied. The first PES was based on MRCI/aug-cc-pVTZ and QCISD(T)/6-311++G(3df,2pd) ab initio calculations. In the second one, the energies at the interpolation data points were improved to UCCSD(T)/aug-cc-pVQZ level. This level of ab initio calculations produced good agreement between theory and experiment for thermal rate coefficient for temperatures upto 1050 K.||Source Title:||Journal of Chemical Physics||URI:||http://scholarbank.nus.edu.sg/handle/10635/94643||ISSN:||00219606||DOI:||10.1063/1.1354145|
|Appears in Collections:||Staff Publications|
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