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A quantum-statistical theory of chemical kinetics

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  • Ivanov, C.I.

Abstract

A quantum-statistical theory of chemical kinetics is presented which takes into account the non-ideality of composite particles (bound states). For the time evolution of the chemical composition operators ϱ(a∣t) a generalized Waldmann-Snider equation is obtained. The general treatment is applied to a homogeneous bimolecular reaction of the type (AB) + (CD)⇄(AC) + (BD). Kinetic equations at Enskog- and Boltzmann-level are derived for the density matrices of the different species. The latter lead immediately to the chemical rate equations and allow the evaluation of the reaction rate expressions in terms of density matrices, reactive correlation functions and molecular parameters appearing through the transition quantities Tab. In general, the reaction rate coefficients prove to be dependent on the concentrations of the reactants and time.

Suggested Citation

  • Ivanov, C.I., 1978. "A quantum-statistical theory of chemical kinetics," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 94(3), pages 571-585.
    • Handle: RePEc:eee:phsmap:v:94:y:1978:i:3:p:571-585
    DOI: 10.1016/0378-4371(78)90088-2
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    1. Coope, J.A.R. & Sanctuary, B.C. & Beenakker, J.J.M., 1975. "The influence of nuclear spins on the transport properties of molecular gases and application to HD," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 79(2), pages 129-170.
    2. Der, R. & Haberlandt, R., 1977. "Linked cluster expansions in the equations of motion method II," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 86(1), pages 25-48.
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