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Quantum-chemical study of interaction of gases with molecular fragment of carbon surface

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Abstract

The atom-atom potential method has been applied in ranking industrial gases in their affinity for carbon surfaces. From an analysis of the Coulombic induction, and dispersion contributions to the total energy, and also an analysis of the repulsion potentials, it has been found that the energy of dispersion interaction is a factor with a substantial influence on the affinity of the molecules for the matrix.

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Authors
  1. E. D. Lavrinenko-Ometsinskaya
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Sorption and Fine Inorganic Synthesis Branch, Institute of General and Inorganic Chemistry, Academy of Sciences of the Ukrainian SSR, Kiev. Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 27, No. 4, pp. 488–490, July–August, 1991. Original article submitted December 17, 1990.

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Lavrinenko-Ometsinskaya, E.D. Quantum-chemical study of interaction of gases with molecular fragment of carbon surface. Theor Exp Chem 27, 426–428 (1991). https://doi.org/10.1007/BF01372523

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  • DOI: https://doi.org/10.1007/BF01372523

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