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Complete Cl calculations on the ground state of HeH
Authors:DB Knowles  JN Murrell  JP Braga
Institution:School of Chemistry and Molecular Science, University of Sussex, Brighton BN1 9QJ UK
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 HeH scattering cross section.
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