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Quasifermion approximation in molecular solid state models

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Abstract

Within the framework of the quasifermion approximation we present a method for solving solid state quantum chemistry problems based on many-atom molecular models. By means of this method we examine the interaction of hydrogen with aluminum and iron including adsorption, migration of hydrogen atoms into the bulk lattice, and its capture by vacancies. The results we obtain on hydrogen localization and diffusion activation energy is in good agreement with experiment.

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Authors
  1. A. M. Dobrotvorskii
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All-Union Scientific-Research Institute of Petrochemical Processes. Protsessov, Leningrad. Translated from Teoreticheskaya i Eksperimental'naya Khimiya, Vol. 27, No. 4, pp. 437–442, July–August, (1991). Original article submitted October 12, 1990.

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Dobrotvorskii, A.M. Quasifermion approximation in molecular solid state models. Theor Exp Chem 27, 377–380 (1991). https://doi.org/10.1007/BF01372509

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  • DOI: https://doi.org/10.1007/BF01372509

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