Calculation phthalocyaninatozinc on the high-efficiency computer complex

Using density functional method (DFT), we calculated molecular structures and physical properties of phthalocyaninat and its derivatives with Zn as a central atom. Dependence of potential of ionization on molecular structure is revealed. All calculations were executed on the highly productive computer complex of the Applied Mathematics and Control Processes Faculty of St. Petersburg State University with the use of a computer program GAUSSIAN 03.