A b i n i t i o calculation and anharmonic force field of hypochlorous acid, HOCl

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Abstract
Ab initio calculations on HOCl have been performed at the third‐order Mo/ller–Plesset perturbation theory level to determine the equilibrium structure and the anharmonic force field. An empirical anharmonic force field based on the ab initio results is obtained using available experimental vibration–rotation data. Four of the six harmonic and six of the ten cubic force constants have been determined experimentally, the remaining values being fixed at the ab initio values. A good fit to the experimental vibration–rotation data of four isotopic species is obtained.