Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

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Abstract
We describe a procedure for performing quantitative analyses of fields f(r) on molecular surfaces, including statistical quantities and locating and evaluating their local extrema. Our approach avoids the need for explicit mathematical representation of the surface and can be implemented easily in existing graphical software, as it is based on the very popular representation of a surface as collection of polygons. We discuss applications involving the volumes, surface areas and molecular surface electrostatic potentials, and local ionization energies of a group of 11 molecules. Figure Calculated electrostatic potential (left) and average local ionization energy (right) on the molecular surface of Tetryl. Yellow and black circles indicate the positions of the local minima and maxima, respectively.