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Electron localization in clusters
Author(s) -
Landman Uzi,
Barnett R. N.,
Cleveland C. L.,
Scharf Dafna,
Jortner Joshua
Publication year - 1987
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560320758
Subject(s) - isomerization , ionic bonding , chemical physics , electron localization function , electron , chemistry , quantum , molecular physics , atomic physics , physics , ion , quantum mechanics , biochemistry , catalysis , organic chemistry
The quantum path integral molecular dynamics method was utilized to explore the compositional, structural, and size dependence of localization mode of an excess electron in ionic and hydrogen‐bonded clusters, providing information on the nature of surface states and on isomerization induced by electron attachment in large finite systems.