화학공학소재연구정보센터
Journal of Chemical Physics, Vol.118, No.20, 9241-9246, 2003
Ag-3 Born-Oppenheimer potential hypersurfaces
The full Born-Oppenheimer potential energy hypersurfaces of the Ag-3 system have been explored by the local spin-density scheme using an analytic potential. Our calculated physical properties, such as dissociation energies and barriers to isomerization, compare well with the available high-level configuration interaction calculations and experiments at the equilibrium geometry. Despite its simplicity, the analytic potential provides an excellent description of the neutral trimer system for silver and the other transition metals. (C) 2003 American Institute of Physics.