CALCULATION OF MOLECULAR AND ATOMIC VOLUMES AND SURFACES

A method for calculating the molecular volume and surface as the sum o f increments of atomic volumes and surfaces is proposed. The calculati on of volume and surface increments is performed in three stages. anal ysis of the intersection picture of interpenetrating spheres; calculat ion of increments by the exact formulas for atoms with the environment suitable to apply the formulas; and estimation of increments for the remaining atoms by the Monte-Carlo method At the last stage, the atomi c volume increment is estimated using the ''network'' of elementary sp heric volumes which are cone-shaped and have a vertex in the center of the sphere. The atomic surface increment is estimated simultaneously. Volumes and surfaces of some molecules are given in Table 1.