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用密度泛函(DFT)B3LYP/6-31+G(d)方法研究(CH3O)3PO3.(H2O)n(n=1,2)的分子间氢键作用,对水分子可能与该化合物形成氢键的复合物及水分子作用下该化合物分解时所达到的过渡态,进行全优化,在B3LYP/6-311++G(d,p)的方法下进行单点能计算,并进行零点能校正,进一步探讨由于水分子作用所形成的分子间氢键对(CH3O)3PO3分解所需活化能的影响,比较不同情况下分解所需活化能的大小、几何参数和电荷分布的变化.
The intermolecular hydrogen bonding of (CH3O) 3PO3. (H2O) n (n = 1,2) was investigated by using density functional theory (DFT) B3LYP / 6-31 + G (d) Hydrogen bond complex and the transition state reached when the compound is decomposed by water molecules are fully optimized. The single point energy is calculated under the B3LYP / 6-311 ++ G (d, p) method and the zero point The influence of the intermolecular hydrogen bond formed by water molecules on the activation energy required for the decomposition of (CH3O) 3PO3 can be corrected and the variations of the activation energy, the geometrical parameters and the charge distributions required under different conditions can be compared.