Abstract
Ar-NiCO and Ne-NiCO have been predicted as novel neutral noble gas charge-transfer complexes, with binding energies of 7.70 and 2.16 kcal/mol, respectively, by the highly correlated coupled-cluster singles and doubles including a perturbational estimate of triple excitations calculations. The calculated shifts in the Ni-C-O bending frequency are 48 and 36 cm(-1) for Ar-NiCO and Ne-NiCO, while the corresponding experimental matrix shifts are 46 and 36 cm(-1), respectively. The anharmonicity effects for these frequencies are verified to be very small. The interaction between a noble gas atom and NiCO is discussed through natural population analyses and the electron density difference map. We further examined the noble gas matrix effects on the geometrical structure and vibrational frequencies of NiCO by performing density functional theory calculations for the Ng31-NiCO (Ng = Ar, Ne, He) system. The present results will inspire the further experimental investigation on the complexes of noble gas and transition metal compounds generated in the matrix isolation experiments.
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