Abstract
Abstract Ab initio multireference configuration interaction (MRCI) calculations of OH bond breaking in the water monomer and dimer are reported in this paper. Several basis sets and MRCI methodologies are tested in order to assess the quality of the expected results. Calculation of the hydrogen transfer curves in the dimer leads to the proposition that the coupling of excited states of A ″ symmetry — correlating to the state C 1 B 1 in the equilibrium geometry of the monomer—causes decomposition of the dimer into HO √ and H 3 O √ when it is attempted to obtain its resonance enhanced multiphoton ionization spectrum under similar conditions to those used for the water monomer.
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