Complete Cl calculations on the ground state of HeH |
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Authors: | DB Knowles JN Murrell JP Braga |
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Institution: | School of Chemistry and Molecular Science, University of Sussex, Brighton BN1 9QJ UK |
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Abstract: | Complete Cl calculations on the van der Waals molecule HeH with a large Gaussian basis set give the depth of the potential well as c = 0.50 meV and a minimum at Rm = 3.64 Å. An analytical function has been fitted to the ab initio points and to the best estimates of the dispersion energy coefficients. One further parameter in the potential has been chosen to reproduce the HeH scattering cross section. |
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