Excess electrons in polar molecular clusters

Journal Article · Sun May 15 04:00:00 EDT 1988 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.454407· OSTI ID:5268076

Barnett, R N; Landman, U; Cleveland, C L; Kestner, N R; Jortner, J

Electron attachment and localization to water and ammonia clusters, (NH/sub 3/)/sup -//sub n/ and (H/sub 2/O)/sup -//sub n/ (n = 16--256), is studied using path-integral molecular dynamics simulations, employing an electron--molecule pseudopotential which includes Coulomb, polarization, exclusion, and exchange contributions. Due to the nature of the interactions the ammonia clusters do not form stable well-bound surface states for any size, in contrast to the case of medium size water clusters. The onset of bound excess electron states in ammonia clusters occurs for size ngreater than or equal to32, via an internal localization mode, in agreement with experimental data.

• Research Organization: School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332
• OSTI ID: 5268076
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 88:10; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ADDUCTS
AGGLOMERATION
AMMONIA
COLLISIONS
ELECTRON ATTACHMENT
ELECTRON COLLISIONS
ELECTRON-MOLECULE COLLISIONS
HYDRIDES
HYDROGEN COMPOUNDS
IONIZATION
MOLECULE COLLISIONS
NITROGEN COMPOUNDS
NITROGEN HYDRIDES
OXYGEN COMPOUNDS
SIMULATION
WATER