| P_4团簇电子结构和振动光谱的理论研究 |
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| 引用本文： | 陈志敏,曾荣英,邝代治,冯泳兰,杨颖群.P_4团簇电子结构和振动光谱的理论研究[J].衡阳师范学院学报,2008,29(6). |
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| 作者姓名： | 陈志敏 曾荣英 邝代治 冯泳兰 杨颖群 |
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| 作者单位： | 衡阳师范学院,化学与材料科学系,湖南,衡阳,421008 |
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| 基金项目： | 湖南省教育厅资助项目
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湖南省重点学科建设项目
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| 摘 要： | 采用自洽场的HF方法、密度泛函BLYP方法,以及杂化的密度泛函B3LYP方法,利用6-311+G(d)基组对P4团簇的6种异构体进行了几何优化,并以此为基础计算了异构体的振动光谱.然后对上述异构体的几何构型、稳定性,以及振动频率进行了讨论.
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| 关 键 词： | P4团簇 从头算方法 密度泛函方法 振动光谱 |
Theoretical Study on Structure and Vibrational Spectra of P_4 Clusters |
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| CHEN Zhi-min,ZENG Rong-ying,KUANG Dai-zhi,FENG Yong-lan,YANG Ying-qun.Theoretical Study on Structure and Vibrational Spectra of P_4 Clusters[J].journal of Hengyang Normal University,2008,29(6). |
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| Authors: | CHEN Zhi-min ZENG Rong-ying KUANG Dai-zhi FENG Yong-lan YANG Ying-qun |
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| Institution: | CHEN Zhi-min,ZENG Rong-ying,KUANG Dai-zhi,FENG Yong-lan,YANG Ying-qun(Department of Chemistry , Materials Science,Hengyang Normal University,Hengyang Hunan 421008,China) |
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| Abstract: | The geometric structures of the six kinds of P4 clusters have been otimized by using HartreeFock(HF) and density functional methods(BLYP,B3LYP) with 6-311+G(d) basic set.Vibrational spectra have benn computed for each configuration respectively by HF,BLYP and B3LYP.We studied six kinds of P4 clusters and discussed the geometries,stabilities and vibrational spectra. |
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| Keywords: | P4 clusters ab initio density functional methods vibrational spectra |
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