Surface of potential energy and thermodynamic functions of a molecular complex H2O•O3

The surface of potential energy of loosely coupled binary molecular complex of ozone and water H2O∙O3, including 315 900 points, among which 14 016 are unique in symmetry, is investigated by means of quantum-chemical method. On the basis of optimization of the local minima found on a discrete surface of potential energy, the structure of a global minimum is defined, its energy of linkage and oscillatory frequencies are calculated. With use of the approach considering anharmonicity of surfaces of potential energy, thermodynamic functions of the given complex in condition of ideal gas are defined, its constant of balance and its temperature dependence is estimated.