Quantum Chemical and Statistical-thermodynamic Studies of Equilibria and Rates

A review of the main results from our laboratory for the period 1969—1982 is presented. In the introductory part, allowed and forbidden processes are discussed from the point of view of constants of motion. Specific suggestions are presented as to how to make forbidden processes allowed. In addition to energy forbiddeness, entropy forbiddeness is also mentioned. In the section on equilibria attempts to locate minima of potential energy surfaces (PES), and statistical—thermodynamic calculations of equilibrium constants for common and van der Waals molecules, are summarized. Then information follows on the location of saddle points on PES, reaction coordinates and statistical—thermodynamic calculations of rate constants of elementary reactions. The final section deals with studies of catalytic reactions.