| 线型碳链PC2nP的结构和电子光谱的密度泛函理论研究 |
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| 引用本文： | 张敬来,吴文鹏,李杰,王连宾,曹泽星.线型碳链PC2nP的结构和电子光谱的密度泛函理论研究[J].化学研究,2005,16(2):93-95. |
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| 作者姓名： | 张敬来 吴文鹏 李杰 王连宾 曹泽星 |
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| 作者单位： | 河南大学化学化工学院,河南,开封,475001;厦门大学,化学系,固体表面物理化学国家重点实验室,福建,厦门,361005 |
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| 基金项目： | ThisresearchwassupportedbyStateKeyLaboratoryforPhysicalChemistryofSolidSurfaces(XiamenUniversity)(200306),andNaturalScienceFoundationofChina(20173042,20233020). |
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| 摘 要： | 应用密度泛函理论,在B3LYP/6-31G**和B3LYP/6-311G**水平上优化得到了线型簇合物PC2nP(n=1-10)的基态平衡几何构型,计算了它们的谐振动频率.在基态平衡构型下,利用含时密度泛函理论,计算得到了簇合物PC2nP(n=1-10)的垂直激发能和相应的振子强度,导出了激发能与体系大小n的解析关系式.
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| 关 键 词： | 线型碳链PC2nP 密度泛函理论 含时密度泛函理论 电子光谱 解析表达式 |
Structure and Electronic Spectrum of Linear Carbon Chain PC2n P Studied with DFT |
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| ZHANG Jing-lai,WU Wen-peng,Li Jie,WANG Lian-bin,CAO Ze-Xing.Structure and Electronic Spectrum of Linear Carbon Chain PC2n P Studied with DFT[J].Chemical Research,2005,16(2):93-95. |
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| Authors: | ZHANG Jing-lai WU Wen-peng Li Jie WANG Lian-bin CAO Ze-Xing |
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| Abstract: | The geometries and the vibrational frequencies of linear carbon chain PC2nP (n = 1- 10)were investigated by density functional theory (DFT) at the B3LYP/6-31 G* * and B3LYP/6-311 G* *levels. Time-dependent density functional theory (TD-DFT) was employed to calculate the vertical transition energies and oscillator strengths. On the basis of present calculations, the explicit expressions for the size dependence of the excitation energy in linear carbon chain was suggested. |
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| Keywords: | linear chain PC_ 2nP DFT TD-DFT electronic spectra analytic expression |
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