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A global potential energy surface for ArH2

机译:A global potential energy surface for ArH2

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摘要

We describe an analytic representation of the ArH2potential energy surface which well reproduces the results of extensiveabinitioelectronic structure calculations. We also give an empirical modification of the function designed to improve agreement with experimental estimates of the van der Waals minimum. The analytic representation smoothly interpolates between the H+H and strong bonding H2limits. In the fitting process, an accurate reproduction of regions of the potential expected to be important for high temperature (sim;3000 K) collision processes is emphasized. Overall, the analytic representation well reproduces the anisotropy and H2bond length dependence of the input data.

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