We construct a rigid-body (5-dimensional) potential-energy surface for the water–hydrogen complex using scaled perturbation theory (SPT). An analytic fit of this surface is obtained, and using this, two minima are found: the global minimum has C2v symmetry, with the hydrogen molecule acting as a proton donor to the oxygen atom on water; a local minimum with Cs symmetry has the hydrogen molecule acting as a proton acceptor to one of the hydrogen atoms on water, where the OH bond and H2 are in a T-shaped configuration. The SPT global and local minima are bound by 241 and 142 cm
Revised: November 10, 2005 |
Published: January 8, 2004
Citation
Hodges M.P., R.J. Wheatley, G.K. Schenter, and A.H. Harvey. 2004.Intermolecular potential and second virial coefficient of the water-hydrogen complex.Journal of Chemical Physics 120, no. 2:710-720.PNNL-SA-38945.