This directory contains the files needed to use the Capecchi-Werner or Bian-Werner potentials for H2 + Cl. For usage see comments in poth2cl.f. The Capecchi-Werner (CW) potentials have been computed using the same basis set (aug-cc-pV5Z) and MRCI wavefunctions as the Bian-Werner potential. However, in the entrance channel all three adiabatic potentials correlating with the H2 + CL(2P) asymptote have been computed and transformed to a diabatic representation. In addition, the spin-orbit coupling has been computed using MRCI wavefunctions on the basis of the Breit-Pauli spin-orbit Hamiltonian. In the region of the transition state, the Sigma+ potential has been merged with the Bian-Werner (BW2) potential. The exit channel is the same in BW2 and CW. The coupling potentials are damped to zero outside the dynamically relevant region.
Citation: G. Capecchi and H. J. Werner, in preparation.

Last updated on Tue Aug 8 14:24:54 MET DST 1995