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

用从头算和密度泛函电子结构计算方法确定了数百种地球组分分子的平衡结构和谐波频率，从而确定了它们与惰性气体原子的相互作用。对Ng-MCO(Ng=稀有气体；M=Sc-Cu，Pd，Pt)分子进行了计算。Ng-MCO的电子基态为线性平衡结构，Ar-PdCO和Ar-PtCO的结合能分别为5.3kcal/mol和8.2kcal/mol。

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.