ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Protonated hydrochlorous acid (HOClH+) has been examined theoretically. Equilibrium geometries have been optimized and harmonic vibrational frequencies obtained for each of the parent and protonated structures at various levels of theory employing second-order Møller–Plesset perturbation interaction theory (MP2), singles and doubles excitation configuration interaction theory (CISD), and coupled-cluster theory (CCSD). Our study has found that protonation of the oxygen of HOCl is favored over protonation at the chlorine site. Protonation of the oxygen leads to a pyramidal structure of Cs symmetry. There is a planar Cs structure which is the inversion transition state. The inversion barrier is 3.2 kcal mol−1. The proton affinity of hypochlorous acid, HOCl, is found to be 153.1 kcal mol−1 at 0 K. © 1995 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.468778
