The program for calculating the thermodynamic parameters of intermolecular complexes according to the data of quantum mechanical calculations
K.V. Berezin,1, V.V. Nechaev,2, K.N. Dvoretskiy,3, E.M. Antonova,4, E.T. Shagautdinova,4, E.V. Grabarchuk,4, A.M. Likhter,4
1 Saratov State University, Saratov, Russia;
2 Saratov State Technical University, Saratov, Russia
3 Saratov State Medical University, Saratov, Russia;
4 Astrakhan State University, Astrakhan, Russia
Abstract
A program is proposed for calculating the thermodynamic parameters of intermolecular complexes based on the data obtained in the calculation using quantum mechanical programs. The program was developed using the Mathcad environment. The program, in particular, allows you to calculate such parameters as enthalpy at a given temperature, entropy change, Gibbs free energy change and equilibrium constant.
Calculations can be made taking into account the basic superpositional error.
Speaker
Kirill V. Berezin
Saratov State University
Russia
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