Gold(I) in liquid ammonia: ab initio QM/MM molecular dynamics simulation.
Structure and dynamics investigations of Au(I) ion in liquid ammonia have been performed by means of a molecular dynamics simulation based on ab initio quantum mechanical/molecular mechanical forces, where the first solvation shell was treated by quantum mechanics at Hartree-Fock level. The outer region of the system was described using a newly constructed classical three-body corrected potential. A rigid structure of the first solvation shell was observed with an average Au-N distance of 2.15 A and a coordination number of 2.0.
Department of Theoretical Chemistry, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain52a, A-6020 Innsbruck, Austria.
Ria
R
Armunanto
Christian F
CF
Schwenk
Bernd M
BM
Rode