Theoretical study of Ng–NiCO (Ng=Ar, Ne, He)

It was shown that nickel monocarbonyl and noble gas atoms, Ar, Ne, and He combine with the binding energy of 9.55, 3.71, and 5.97 kcal/mol, respectively, at the CCSD(T) level. The fundamental for Ni–C–O bending frequency in Ar–NiCO was estimated as 454.3 cm−1 which is largely shifted from the corresponding value for NiCO, 418.6 cm−1. It was discussed whether the experimental fundamentals for NiCO in argon matrix should be attributed to NiCO or Ar–NiCO.