THE AB-INITIO POTENTIAL-ENERGY SURFACE AND SPECTROSCOPIC CONSTANTS OFHOCL

The potential energy surface of hypochlorous acid, HOCl, has been dete rmined from large-scale ab initio calculations using the coupled-clust er method CCSD(T). with basis sets of quadruple-and quintuple-zeta qua lity. The effect of core-electron correlation on the calculated struct ural parameters has been investigated. The vibrational-rotational ener gy levels of the three isotopic species of HOCl have then been calcula ted using the variational method and have been further characterized b y the spectroscopic constants determined using the perturbational appr oach. The spectroscopic constants determined, are found to be in excel lent agreement with experimental data. (C) 1998 Elsevier Science B.V.