An integral equation theory for 3D solvation structure: A new procedure free from 3D Fourier transform

We have developed a new procedure to evaluate three-dimensional (3D) solvation structure based on integral equation theory. In this procedure, 3D correlation functions are decomposed into the components assigned to each solute site and expanded with real-solid harmonics. This strategy can correctly evaluate 3D site–site interaction without expensive 3D Fourier transforms. The procedure is applied to non-charged/charged HCl model.