3D wavelet treatment of solvated bipolaron and polaron

G N Chuev, M V Fedorov, H J Luo, D Kolb, E G Timoshenko

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10 Citations (Scopus)

Abstract

Three-dimensional discrete tensor wavelets are applied to calculate wave functions of excess electrons solvated in polar liquids. Starting from the Hartree-Fock approximation for the electron wave functions and from the linear response to the solute charge for the solvent, we have derived the approximate free energy functional for the excess electrons. The orthogonal Coifman basis set is used to minimize the free energy functional and to approximate the electron wave functions. The scheme is applied to the calculation of the properties of the solvated electron and the singlet bipolaron formation. The obtained results indicate that the proposed algorithm is fast and rather efficient for calculating the electronic structure of the solvated molecular solutes.

Original languageEnglish
Pages (from-to)751-767
Number of pages17
JournalJournal of Theoretical and Computational Chemistry
Volume4
Issue number3
DOIs
Publication statusPublished - Sep 2005

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Keywords

  • tensor wavelets
  • solvated bipolaron
  • linear response
  • Hartree-Fock
  • interaction site model
  • fluids
  • molten-salt solution
  • integral equations

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