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Title: Application of interpolated potential energy surfaces to quantum reactive scattering
Authors: Collins, M.A.
Zhang, D.H. 
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
ISSN: 00219606
Appears in Collections:Staff Publications

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