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research article
Ab Initio Molecular Dynamics for Molecules with Variable Numbers of Electrons
The ab initio mol. dynamics method is extended to treat exchange of electrons between mols. and a reservoir at fixed chem. potential. The method is based on a rigorously grand-canonical d. functional approach using sep. potential energy surfaces for each oxidn. state. The resulting discontinuous dependency of excess charge on chem. potential is consistent with the statistical thermodn. of equil. gas-phase reactions. The method is illustrated by an application to the adiabatic redox dynamics of an aniline mol. [on SciFinder (R)]
Type
research article
Authors
Publication date
2002
Published in
Volume
88
Issue
21
Start page
213002/1
End page
213002/4
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
February 27, 2006
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