Ab initio molecular dynamics evidence of a new stable symmetric Cs structure for N(OH)3

The dynamical process of the C1 and C3 structures of N(OH)3 studied through Born-Oppenheimer ab initio molecular dynamics simulations lead to the discovery of a new and more stable isomer with Cs symmetry. Calculations at the MP2, MP4 and CCSD(T) levels including ZPE effects confirm this new structure as the absolute minimum in the global PES of N(OH)3.