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Information × Registration Number 0207U004743, 0104U000663 , R & D reports Title Examination and control of physical and chemical properties of low-dimensional structures: theoretical approaches and computer technologies. popup.stage_title Head Korobov Aleksandr, Registration Date 14-08-2007 Organization Kharkov Natuional university named after V.N.Karazin popup.description2 Object of study: hybrid materials; energetically inhomogeneous surfaces; sorption/ion exchange equilibria for hybrid materials in solutions; cooperativity; vibronic excited states of small molecules. Aim: to develop theoretical approaches and computational tools for describing chemically and energetically inhomogeneous surfaces of hybrid materials synthesized using sol-gel method; to take into account cooperativity inherent in sorption and ion exchange at surfaces of hybrid materials; to elaborate quantum chemical methods capable of highly accurate simulation of potential energy surfaces; to examine various possibilities of highly accurate computation of molecular characteristics. Methods: methods of quantum chemistry, mathematical chemistry and chemometrics, theory of fuzzy sets, theory of coupled clusters. Results and novelty: the model of polydentate binding is shown to be equivalent or even preferable in comparison with other analogs; a new approach based on fuzzy sets theory is suggested for simultaneous determination of stability constants and sorption capacity constants; the hybrid material 3-n-propyl(4-methylpyridiniy) sylsescvioxan is examined; a software is developed for studying vibronic states of small molecules; new method and computational algorithm is developed for computing electron excited states within the coupled cluster theory; the method of target state is proved to be efficient in computing potential energy surfaces for excited states of different symmetry . Scope of use: the examination of physical-chemical properties and the forecast of material properties; data treatment in materials chemistry. Product Description popup.authors popup.nrat_date 2020-04-02 Close