Study of electron solvation in liquid ammonia using quantum path integral Monte Carlo calculations

The solvation of an electron in liquid ammonia has been studied using quantum path integral Monte Carlo calculations. In agreement with previous experimental and theoretical deductions the charge distribution of the electron is compact. Various distribution functions characterizing the structure aro...

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Bibliographic Details
Published in:The Journal of chemical physics 1985-01, Vol.83 (11), p.5802-5809
Main Authors: SPRIK, M, IMPEY, R. W, KLEIN, M. L
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Effects of atomic and molecular interactions on electronic structure
Electronic structure of atoms, molecules and their ions: theory
Environmental and solvent effects
Exact sciences and technology
Physics
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Summary:The solvation of an electron in liquid ammonia has been studied using quantum path integral Monte Carlo calculations. In agreement with previous experimental and theoretical deductions the charge distribution of the electron is compact. Various distribution functions characterizing the structure around the solvated electron are presented and the surrounding solvent structure is compared to that around a classical atomic anion. A qualitative discussion is given of the absorption spectrum based upon the form of the complex time dependence of the electron mean squared displacement correlation function.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.449660