Quantum chemical calculation approach for the elucidation of the

为了评估与氙原子和地壳中所含化合物的相互作用能，开发了筛选程序。通过从头算和DFT电子结构计算，确定了数百种地球组分分子的平衡结构和谐波频率，确定了它们与稀有气体原子的相互作用。氙不能与构成地壳的主要成分硅形成化合物。氙原子与一种在地壳中比较罕见的过渡金属元素形成稳定的化学键。

To evaluate the interaction energy with the xenon atom and the compounds which is contained in the crust, the screening program has developed. 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. Xenon does not make a compound with silicon that is a major component of the crust. It has been shown that xenon atom generate a stable bond with a transition metal element which is relatively rare in the crust.