Theoretical studies of the photexcited state Cu atom reactions. II. The Cu*+H2→CuH+H photochemical reaction

Pseudopotential SCF‐LCAO‐MO including extensive variational and perturbative CI calculations have been done for the side‐on Cu(2S, 2P, 2D)+H2(1Σ+g )→CuH(1Σ+)+H(2S) photochemical reaction. Nine low‐lying states that result from these interactions have been considered. From these nine those that correspond to the 2B2 and 2A1 representations of the C2v symmetry are analyzed in full detail; first because the HCuH intermediate has a 2B2 electronic ground state and secondly because a 2A1 state correlates with the ground states of the reactants and products (Cu+H2 and CuH+H). We analyze the possible structures of the CuH2 intermediate molecule and discuss the reasons why such species is not observed under the matrix isolation experimental conditions of the photoinduced chemical reaction.

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