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https://scholarbank.nus.edu.sg/handle/10635/104734
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 | URI: | http://scholarbank.nus.edu.sg/handle/10635/104734 | ISSN: | 00219606 |
Appears in Collections: | Staff Publications |
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