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|Title:||Application of interpolated potential energy surfaces to quantum reactive scattering||Authors:||Collins, M.A.
|Issue Date:||8-Dec-1999||Citation:||Collins, M.A.,Zhang, D.H. (1999-12-08). Application of interpolated potential energy surfaces to quantum reactive scattering. Journal of Chemical Physics 111 (22) : 9924-9931. ScholarBank@NUS Repository.||Abstract:||The accuracy of an interpolation approach to molecular potential energy surfaces for quantum reactive scattering is demonstrated by comparison of the quantum reaction probability for a model surface and its interpolated approximation. Effective convergence of an ab initio surface with the size of the interpolation data set is demonstrated for the reaction BeH+H2 → BeH2+H. © 1999 American Institute of Physics.||Source Title:||Journal of Chemical Physics||URI:||http://scholarbank.nus.edu.sg/handle/10635/104734||ISSN:||00219606|
|Appears in Collections:||Staff Publications|
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