Ab initio potential energy surface for the reactions between H2O and H

Interpolated ab initio potential energy surfaces which describe abstraction and exchange reactions in collisions of hydrogen and water are reported. T he electronic structure calculations are performed at the QCISD(T) level of theory, with an additivity approximation. A sufficiently large basis set i s required to describe the Rydberg character of the electronic state for mo lecular configurations which are important for the exchange process. Classi cal and quantum dynamics calculations on the surfaces are presented. (C) 20 00 American Institute of Physics. [S0021-9606(00)30923-0].