" ECCC5 abstract ammonia dimer "

Fifth Electronic Computational Chemistry Conference

Paper 62.
VIBRATIONS and VRT DYNAMICS of the AMMONIA DIMER : A FURTHER ANALYSIS.

FIRST VIBRATION MODE.

Interchange Dynamics.

fig n°3

Geared rocking motions

Without BSSE correction, this mode features an imaginary frequency which corresponds to a tilting motion towards the linear geometry. With a proper BSSE correction, this mode should possess a real frequency. Obvious interchange dynamics can occur along this PES valley.