Electronic states in metal-ammonia solutions
- 12 July 1993
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 71 (2) , 267-270
- https://doi.org/10.1103/physrevlett.71.267
Abstract
Quantum simulation studies have been performed on metal-ammonia solutions for a wide range of concentrations using a model consisting of excess electrons in a molecular solvent. At low electron concentrations, the electron density is localized, and the electrons pair to form peanut-shaped bipolarons. At higher electron concentrations, the bipolarons exhibit a tendency to cluster. Eventually, at yet higher concentrations, the electron density becomes delocalized and spans the system indicating that the system has become metallic.Keywords
This publication has 19 references indexed in Scilit:
- Quantum simulation studies of singlet and triplet bipolarons in liquid ammoniaThe Journal of Chemical Physics, 1993
- The electronic states of lithium atoms in ammonia clusters and solutionThe Journal of Chemical Physics, 1992
- Structure and dynamics of bipolarons in liquid ammoniaPhysical Review Letters, 1992
- Molecular dynamics without effective potentials via the Car-Parrinello approachMolecular Physics, 1990
- Optimization of a distributed Gaussian basis set using simulated annealing: Application to the adiabatic dynamics of the solvated electronThe Journal of Chemical Physics, 1988
- Ionic solvation in nonaqueous solvents: the structure of lithium ion and chloride in methanol, ammonia, and methylamineJournal of the American Chemical Society, 1987
- Electron-Ion Interactions and Ionization in a Polar SolventPhysical Review Letters, 1986
- Unified Approach for Molecular Dynamics and Density-Functional TheoryPhysical Review Letters, 1985
- Colloque Weyl: a short historyThe Journal of Physical Chemistry, 1984
- Metal-nonmetal transition in metal-ammonia solutionsPhysical Review B, 1976