Dynamics of excess electron migration, solvation, and spectra in polar molecular clusters

Journal Article · Wed Nov 01 04:00:00 EST 1989 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.457559· OSTI ID:5261696

Barnett, R N; Landman, U ^[1]; Nitzan, A ^[2]

---

1. School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332 (US)
2. School of Chemistry, Sackler Faculty of Science, Tel Aviv University, 69978, Tel Aviv, Israel

The dynamics of excess electron localization, migration, and solvation in water and ammonia clusters, and the time-resolved spectroscopic consequences of these processes, are investigated via computer simulations. In these simulations, the solvent evolves classically and the electron propagates in the ground state. The coupling between the polar molecular cluster and the electron is evaluated via the quantum expectation value of the electron--molecule interaction potential. Starting from an electron attached to a cold molecular cluster in a diffuse weakly bound surface state, temporal stages of the electron solvation and migration processes, leading to the formation of an internally solvated state, and the associated variations in the excitation spectra are described. The migration of the excess electron during the penetration is characterized by a nonhopping, polaronlike mechanism.

• OSTI ID: 5261696
• Journal Information: Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Vol. 91:9; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
400201 -- Chemical & Physicochemical Properties
400600* -- Radiation Chemistry
ABSORPTION SPECTRA
AMMONIA
ANIONS
CHARGED PARTICLES
COMPUTERIZED SIMULATION
ELECTRON ATTACHMENT
ELECTRONS
ELEMENTARY PARTICLES
FERMIONS
HYDRIDES
HYDROGEN COMPOUNDS
IONS
LEPTONS
NITROGEN COMPOUNDS
NITROGEN HYDRIDES
OXYGEN COMPOUNDS
SIMULATION
SOLVATED ELECTRONS
SOLVATION
SPECTRA
WATER