Multireference configuration interaction calculation of the potential energy curves for OH bond breaking in the ground and lowest excited states of the water monomer and dimer

Ab initio multireference configuration interaction (MRCI) calculations of OH 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 cur...

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Bibliographic Details
Published in:Journal of molecular structure 1993-09, Vol.297, p.337-345
Main Authors: Sosa, Ramón M., Gardiol, Patricia, Ventura, Oscar N.
Format: Article
Language:English
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Summary:Ab initio multireference configuration interaction (MRCI) calculations of OH 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 C̃ 1 B 1 in the equilibrium geometry of the monomer—causes decomposition of the dimer into HO √ and H 3O √ when it is attempted to obtain its resonance enhanced multiphoton ionization spectrum under similar conditions to those used for the water monomer.
ISSN:0022-2860
1872-8014
DOI:10.1016/0022-2860(93)80188-2