Theoretical study of HOCl adsorption on ice surface

Adsorption of HOCl on ice surface was studied using the ab initio molecular orbtial theory. We applied Hartree-Fock (HF) self-consistent field and the second-order Moller-Plesset (MP2) level of theory to cluster models of the (0001) surface ice Ih to optimize adsorption structures and binding energies. In all stable binding configurations, HOCl acts as a proton donor in a hydrogen bond. The presence of neighboring water molecules can strengthen the interaction of HOCl with ice. In the HOCl .(H2O)(4) system, interaction hydrogen bond length is about 1.85 Angstrom, and binding energies are - 10.063 similar to - 11.149 kcal mol(-1) We also calculated the vibrational frequencies of HOCl affected by the ice surface. (C) 1999 Elsevier Science Ltd. All rights reserved.