The Density Function Theory(DFT)method are employed to study the geometries of the cyanic acid and isocyanic acid on the base of B3LYP/6-31+G(d)in the paper.

• 本文主要采用密度泛函理论(DFT)方法,在B3LYP/6-31+G(d)基础上,通过优化氰酸、异氰酸的结构,分别得到的能量为-168。