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|Title:||Ab initio potential energy surface for the reactions between H2O and H||Authors:||Bettens, R.P.A.
|Issue Date:||15-Jun-2000||Citation:||Bettens, R.P.A., Collins, M.A., Jordan, M.J.T., Zhang, D.H. (2000-06-15). Ab initio potential energy surface for the reactions between H2O and H. Journal of Chemical Physics 112 (23) : 10162-10172. ScholarBank@NUS Repository. https://doi.org/10.1063/1.481657||Abstract:||An interpolated potential energy surfaces (PES2) for H2O which uses an additivity assumption to approximate the energy of this system at the QCISD(T)/6-311++G(3df,2pd) level of ab initio theory is presented. Comparison with experimental and other theoretical results shows that this surface is accurate at the few molecular configurations where comparison is possible. Classical and quantum dynamics calculations on the surfaces are presented.||Source Title:||Journal of Chemical Physics||URI:||http://scholarbank.nus.edu.sg/handle/10635/104726||ISSN:||00219606||DOI:||10.1063/1.481657|
|Appears in Collections:||Staff Publications|
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