Ab initio study of Earth's constituents and related noble gas compound.

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Ab initio and DFT electronic structure calculations were carried out to determine the equilibrium structures and harmonic frequencies for the several hundreds of Earth's constituents molecule to determine the interaction with noble gas atom. The calculation are performed on Ng-MCO(Ng=Noble gas ; M=Sc-Cu, Pd, Pt) molecule. The electronic ground states of Ng-MCO are predicted to be linear equilibrium structure, and the binding energy of Ar is estimated as 5.3 and 8.2kcal/mol for Ar-PdCO and Ar-PtCO, respectively.