Electron pairing in dilute liquid metal-metal halide solutions

Annabella Selloni, Roberto Car, M. Parrinello, P. Carnevali

Research output: Contribution to journalArticle

40 Scopus citations

Abstract

Spin density functional theory is used to describe the interaction between solvated electrons in KCl in the high dilution limit. In agreement with recent calculations based on the path integral method our results for antiparallel spin predict a strong tendency to form localized bielectronic complexes. At variance with numerical path integral, our method can efficiently treat the case of parallel spins. For this case we find that electrons repel each other and localize into separate F-center-like states.

Original languageEnglish (US)
Pages (from-to)4947-4949
Number of pages3
JournalJournal of Physical Chemistry
Volume91
Issue number19
DOIs
StatePublished - Jan 1 1987
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physical and Theoretical Chemistry

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