Journal
PHYSICAL REVIEW LETTERS
Volume 88, Issue 21, Pages -Publisher
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevLett.88.213002
Keywords
-
Categories
Ask authors/readers for more resources
The ab initio molecular dynamics method is extended to treat exchange of electrons between molecules and a reservoir at fixed chemical potential. The method is based on a rigorously grand-canonical density functional approach using separate potential energy surfaces for each oxidation state. It is shown that the resulting discontinuous dependency of excess charge on chemical potential is consistent with the statistical thermodynamics of equilibrium gas-phase reactions. The method is illustrated by an application to the adiabatic redox dynamics of an aniline molecule.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available