【摘要】 首次运用密度泛函理论（DFT）对氯磺酰异氰酸酯进行了理论计算，结果能很好地解释氯磺酰异氰酸酯的反应性能，同时此结果表明DFT方法与HF．MP2方法所得结果基本一致，从而印证了DFT方法的可靠性．更多还原

【Abstract】 The theoretical calculation of chlorosufonyl isocyanate by density functional theory (DFT)method was first accomplished. The result was applied to elucide its reactivity. The inconsistency of our order of carbon nitrogen double bond length and carbon oxygen double bond length with thc O. L. Jo’s experimental result was found and the latter was doubted. Also, the result shows that the DFT method is more applicable than other theoretical calculation methods.更多还原