【摘要】 使用密度泛函理论，在B3LYP/6-31G（d）和B3LYP/6-311G（2d）水平上，研究了C₃O₂分子的可能几何构型，并在6-31G（d）水平上计算了其中2种总能量最小的构型的振动频率，同时与实验观察值进行了比较, 计算结果当C₃O₂分子具有C2v对称性的W型弯曲结构（键角C－C－C和C－C－O分别为162.3°和178.8°）时，振动频率的计算值和实验观察值非常吻合。更多还原

【Abstract】 The optimized geometries of molecular carbon suboxide were obtained by using B3LYP calculation of density functional theory （DFT） with the 6-31G（d） and 6-311G（2d） basis sets. The normal vibrational frequencies of the two typical configurations were calculated at the B3LYP/6-31G（d） level and the scaled vibrational frequencies were compared with experiments. A good agreement is obtained between the computed and experimentally observed properties. The results show that the molecule C₃O₂ has a W-shape bent form （C2v symmetry）. The calculated bond angles of C－C－C and C－C－O with B3LYP/6-31G（d） are 162.3° and 178.8° , respectively.更多还原