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利用2种杂化的密度泛函DFT方法(BHLYP和B3LYP),2种纯DFT方法(BLYP和BP86),以DZP++为基函数对Cl2O5/Cl2O5-的平衡构型进行了量子化学计算,研究了它们的几何构型、相对能量和振动频率,并对Cl2O5/Cl2O5-体系的电子亲和势进行了理论预测.
Two kinds of hybrid density functional DFT methods (BHLYP and B3LYP) and two pure DFT methods (BLYP and BP86) were used to calculate the equilibrium configuration of Cl2O5 / Cl2O5- based on DZP ++. Their geometrical configurations, relative energies and vibrational frequencies, and the theoretical prediction of the electron affinities of Cl2O5 / Cl2O5- system.