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以甲醚为聚醚类化合物的模型分子 ,用从头计算方法研究了甲醚与O2 在无光照条件下反应生成的接触电荷转移复合物和其他可能中间物的构型和电子结构 .在UHF/ 6 3 1 g(d ,p)和 6 3 1 1 g(d)水平上优化了可能的平衡构型 ;用MP2方法对 6 3 1 1 g(d)基组水平上优化的构型进行了电子相关能的校正 ;并用CIS方法计算了氢过氧化物的激发能 .
The structure and electronic structure of the charge-transfer complexes and other possible intermediates formed by the reaction of methyl ether with O2 in the absence of light were studied by using ab initio calculation method using methyl ether as the model molecule of the polyether compound.In the UHF / The possible equilibrium configurations were optimized at 631 g (d, p) and 631 g (d), and the optimized configuration at 631 l (g) Electron-related energy correction; and calculated by CIS method hydroperoxide excitation energy.