Abstract
We have applied ab initio path integral molecular dynamics simulation to study the quantum feature and proton/deuteron isotope effect of ammonia molecule. This method treats all the rotational and vibrational degrees of freedom fully quantum mechanically, while the potential energies of the respective molecular configurations are calculated "on the fly" using ab initio quantum chemical approach. The differences on the geometry and the electronic structure between NH 3 and ND 3 molecules are investigated in detail.
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