Quantum dynamics on new potential energy surfaces for the H2+OH→H2O+H reaction

We report dynamics on two interpolated global potential energy surfaces (PES) for the H-2 + OH reaction. The first PES is based on both QCISD(T)/6-311 + + G(3df,2pd) and MRCI/aug-cc-pVTZ ab initio calculations. In the second version, the energies at the interpolation data points are improved to the UCCSD(T)/aug-cc-pVQZ level. Fully converged integral cross sections were calculated on these two PESs for the title reaction for the ground rovibrational and two rotationally excited initial states. Good agreement between theory and experiment for rate coefficients for temperatures up to 1050 K are only achieved on the second PES. (C) 2001 American Institute of Physics.