Abstract
Equilibrium 1JOH and 2JHH coupling constants and their respective rovibrational contributions have been calculated for water at the complete active space (CAS) and restricted active space (RAS) multiconfigurational self-consistent field (MCSCF) level using large basis sets. An additive model that considers the effect on the coupling constants of excitation of more than two electrons and of core–electron correlation is used to estimate the coupling constants. The best calculated 1JOHTO and 2JHHTO values (−76.71 and −7.76Hz, respectively) are close to the experimental ones (−80.6 and −7.34Hz). The core–electron correlation effects on 1JOH and 2JHHTO amount, respectively, −1.46 and −0.12Hz. The rovibrational contributions were calculated from a spin–spin coupling surface fitted up to quartic order.
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