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Broadening of the charge state transition in a single-electron box

✍ Scribed by Roland Schäfer; Bernhard Limbach; Peter vom Stein; Christoph Wallisser

Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
160 KB
Volume
18
Category
Article
ISSN
1386-9477

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The one-electron density of states of liquid water computed from an ab initio molecular dynamics trajectory is analyzed in terms of interactions between effective molecular orbitals localized on single molecules. These orbitals are constructed from the occupied extended (Kohn-Sham) orbitals using th