Избранные главы химии
(курсы по выбору на английском языке)

States, dynamics and reactivity of molecules: interrelated quantum and classical concepts

Лектор(ы): д.ф.-м.н., проф. Новаковская Юлия Вадимовна (Yu.V. Novakovskayа)

The course is addressed to 5th- and 6th-year students, as well as post-graduate students, who major not only in physical chemistry, but also in organic and inorganic chemistry, enzymology and chemistry of natural compounds, colloidal, photo- and radiochemistry. It covers the approaches to stationary and dynamic characterization of individual particles and their interactions. In the course, the hierarchy of approaches and conceptual relation between the quantum mechanical methods of describing stationary states and dynamics of molecular systems, including the reactive collisions, and the basic theories of chemical kinetics discussed in preceding general course of physical chemistry are presented. Diverse methods of simulating dynamics of molecular systems including combined quantum-classical schemes are considered. Conformational and reactive dynamics of molecular systems under diverse physical conditions, including thermal and photoexcitation, are touched. Functional definitions of classical reactivity indices (such as electronegativity, chemical potential. chemical hardness and global softness, relative electro- and nucleophilicity) are given; and their estimation based on stationary quantum chemical simulations is discussed.