Quantum ab Initio Study of Acetylene Adsorption on NaCl(100). II. Excited States and Photochemistry

The photochemistry of acetylene adsorbed on NaCl(100) was modeled using the unrestricted Hartree−Fock method for the ground state and the CI-single method for the electronic excited states. After comparison of the results from the CI-single method with those of previous work, a number of reactive processes were studied, including the cycloaddition of two adsorbed molecules, one of which is situated in the first excited triplet state, the dissociation of the triplet state adsorbed on the perfect surface, and the dissociation of C 2 H 2 adsorbed on a surface defect in ground or triplet state. The intermediate stationary states of the photolysis have been identified. The results are compared with experimental results.