Theoretical study of Ng--NiN(2) (Ng=Ar,Ne,He).
It is shown that NiN(2) and noble gas atoms, Ar, Ne, and He, combine with the binding energy of 11.52, 4.06, and 7.37 kcal/mol, respectively, by the multireference perturbational (CASPT2) method. By the density functional theory calculations using MPWPW91 functionals, the Ni-N-N bending frequency in NiN(2) and Ar-NiN(2) is estimated as 310.7 and 358.7 cm(-1), respectively, the latter of which is in good agreement with the corresponding experimental frequency, 357.0 cm(-1), determined for NiN(2) isolated in solid argon.
Ono
Yuriko
Y
Research Laboratory for Nuclear Reactors, Tokyo Institute of Technology, 2-12-1 Ookayama Meguro, Tokyo 152-8550, Japan.
Taketsugu
Tetsuya
T