| 第二过渡周期金属单氧化物电子结构的DFT表征 |
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| 引用本文： | 姚婵,胡波,王庆伟.第二过渡周期金属单氧化物电子结构的DFT表征[J].广东化工,2014(18):225-226,220. |
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| 作者姓名： | 姚婵 胡波 王庆伟 |
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| 作者单位： | 环境友好材料制备与应用教育部重点实验室;吉林师范大学化学学院 |
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| 基金项目： | 四平科技局发展计划项目(2011025);吉林师范大学博士科研启动项目(2011028) |
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| 摘 要： | 文章采用九种密度泛函方法系统地研究了第二过渡周期金属单氧化物及其正负离子的键长,频率,电离能,电子亲和势及解离能。
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| 关 键 词： | 第二过渡周期金属单氧化物 密度泛函方法 电子亲和势 解离能 |
Electronic Structures of 4d Transition Metal Monoxides by Density Functional Theory |
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| Yao Chan;Hu Bo;Wang Qingwei.Electronic Structures of 4d Transition Metal Monoxides by Density Functional Theory[J].Guangdong Chemical Industry,2014(18):225-226,220. |
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| Authors: | Yao Chan;Hu Bo;Wang Qingwei |
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| Affiliation: | Yao Chan;Hu Bo;Wang Qingwei;Key Laboratory of Preparation and Applications of Environmental Friendly Materials,Ministry of Education,Jilin Normal University;College of Chemistry,Jilin Normal University; |
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| Abstract: | Bond distances, vibrational frequencies, dissociation energies, ionization potentials and electron affinities of 4 d transition metal monoxides and their positively and negatively charged ions were studied by use of density functional methods. |
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| Keywords: | 4 d metal monoxide densityfunctionaltheory ionization potential electron affinity |
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