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| C_3O_2分子结构和光谱的密度泛函理论研究 | |
| 引用本文： | 陈文凯,杨迎春,陆春海,许娇.C_3O_2分子结构和光谱的密度泛函理论研究[J].结构化学,2001,20(4):294-298. |
| 作者姓名： | 陈文凯 杨迎春 陆春海 许娇 |
| 作者单位： | 1. 宁波大学化学系 2. 四川师范学院化学系 3. 中国工程物理研究院 |
| 基金项目： | 宁波市青年自然科学基金资助项目（9911007） |
| 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C_3O_2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C_3O_2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。 |
| 关 键 词： | 密度泛函理论 C_3O_2 量子化学 振动光谱 分子结构 |
A DFT Study of Structure and Molecular Spectroscopy of Carbon Suboxide |
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| CHEN Wen-Kai,YANG Ying-Chun,LU Chun-Hai,XU Jiao.A DFT Study of Structure and Molecular Spectroscopy of Carbon Suboxide[J].Chinese Journal of Structural Chemistry,2001,20(4):294-298. | |
| Authors: | CHEN Wen-Kai YANG Ying-Chun LU Chun-Hai XU Jiao |
| Institution: | CHEN Wen-Kai1 YANG Ying-Chun2 LU Chun-Hai3 XU Jiao1 |
| 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 C_3O_2 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. |
| Keywords: | density functional theory carbon suboxide vibrational frequency quantum chemistry |
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