多种密度泛函方法对NpO2^＋离子研究
用五类23种密度泛函方法在相对论有效势基组和6-311＋G（d）水平上对NpO2^＋的几何结构、电子结构和振动光谱进行计算研究,数据分析得到：（1） BLYP、G96LYP和B1B95方法不适合该离子的几何结构计算,其余密度泛函方法计算的键长值较合理,如BHandHLYP和B3LYP; （2）在振动光谱计算方面,BLYP、G96LYP和MPWPW91方法不适用该体系研究,计算值偏低较多,VSXC和B98方法计算值与文献值吻合,其余方法计算结果相近；（3）该离子的布居分析中,NBO的布居分析数据比Mulliken布居分析值更接近化学直观,而BHandH和BHandHLYP方法计算的离子前线轨道能...
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| Published in | 核化学与放射化学 Vol. 35; no. 5; pp. 303 - 310 |
|---|---|
| Main Author | |
| Format | Journal Article |
| Language | Chinese |
| Published |
温州医学院 药学院,浙江温州,325035
2013
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| Subjects | |
| Online Access | Get full text |
| ISSN | 0253-9950 |
| DOI | 10.7538/hhx.2013.35.05.0303 |
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| Abstract | 用五类23种密度泛函方法在相对论有效势基组和6-311＋G（d）水平上对NpO2^＋的几何结构、电子结构和振动光谱进行计算研究,数据分析得到：（1） BLYP、G96LYP和B1B95方法不适合该离子的几何结构计算,其余密度泛函方法计算的键长值较合理,如BHandHLYP和B3LYP; （2）在振动光谱计算方面,BLYP、G96LYP和MPWPW91方法不适用该体系研究,计算值偏低较多,VSXC和B98方法计算值与文献值吻合,其余方法计算结果相近；（3）该离子的布居分析中,NBO的布居分析数据比Mulliken布居分析值更接近化学直观,而BHandH和BHandHLYP方法计算的离子前线轨道能差最大. |
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| AbstractList | O641; 用五类23种密度泛函方法在相对论有效势基组和6-311+G(d)水平上对NpO2+的几何结构、电子结构和振动光谱进行计算研究,数据分析得到:(1) BLYP、G96LYP和B1B95方法不适合该离子的几何结构计算,其余密度泛函方法计算的键长值较合理,如BHandHLYP和B3LYP; (2)在振动光谱计算方面,BLYP、G96LYP和MPWPW91方法不适用该体系研究,计算值偏低较多,VSXC和B98方法计算值与文献值吻合,其余方法计算结果相近；(3)该离子的布居分析中,NBO的布居分析数据比Mulliken布居分析值更接近化学直观,而BHandH和BHandHLYP方法计算的离子前线轨道能差最大. 用五类23种密度泛函方法在相对论有效势基组和6-311＋G（d）水平上对NpO2^＋的几何结构、电子结构和振动光谱进行计算研究,数据分析得到：（1） BLYP、G96LYP和B1B95方法不适合该离子的几何结构计算,其余密度泛函方法计算的键长值较合理,如BHandHLYP和B3LYP; （2）在振动光谱计算方面,BLYP、G96LYP和MPWPW91方法不适用该体系研究,计算值偏低较多,VSXC和B98方法计算值与文献值吻合,其余方法计算结果相近；（3）该离子的布居分析中,NBO的布居分析数据比Mulliken布居分析值更接近化学直观,而BHandH和BHandHLYP方法计算的离子前线轨道能差最大. |
| Author | 孙晓玲 黄旭慧 蔡跃飘 王朝杰 |
| AuthorAffiliation | 温州医学院药学院,浙江温州325035 |
| AuthorAffiliation_xml | – name: 温州医学院 药学院,浙江温州,325035 |
| Author_FL | SUN Xiao-ling CAI Yue-piao WANG Chao-jie HUANG Xu-hui |
| Author_FL_xml | – sequence: 1 fullname: SUN Xiao-ling – sequence: 2 fullname: HUANG Xu-hui – sequence: 3 fullname: CAI Yue-piao – sequence: 4 fullname: WANG Chao-jie |
| Author_xml | – sequence: 1 fullname: 孙晓玲 黄旭慧 蔡跃飘 王朝杰 |
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| Copyright | Copyright © Wanfang Data Co. Ltd. All Rights Reserved. |
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| DOI | 10.7538/hhx.2013.35.05.0303 |
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| DocumentTitleAlternate | Various Density Functional Methods Study on NpO2 |
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| EndPage | 310 |
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| Issue | 5 |
| Keywords | 电子结构 electronic structure 镎酰离子 neptunyl ion 密度泛函 布居分析 population analysis density functional method |
| Language | Chinese |
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| Notes | The geometrical structure,electronic structure,and vibrational spectra of NpO2^＋ were studied by means of 5 types including 23 kinds of density functional methods using relativistic effective potential together with double zeta basis sets for Np and 6-311＋G（d） for O.Various DFT methods data show that：（1） the BLYP,G96LYP and B1B95 methods cannot be suited for the ion bond length,the other methods including the BHandHLYP and B3LYP are in good agreement with experimental values; （2） the vibrational frequencies calculated by the BLYP,G96LYP and MPWPW91 methods are much lower than plausible values,the others are consistent with reported values,especially the VSXC and B98 values; （3） to the population analysis data,the NBO population data are more intuitive compared with the Mulliken population data,furthermore,the frontier orbitals energy difference obtained by the BHandH and BHandHLYP methods are higher than others＇ values. SUN Xiao-ling, HUANG Xu-hui, CAI Yue-piao, WANG Chao-jie（ School of Pharmacy, Wenzhou Medic |
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| PublicationTitle | 核化学与放射化学 |
| PublicationTitleAlternate | Journal of Nuclear and Radiochemistry |
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| PublicationYear | 2013 |
| Publisher | 温州医学院 药学院,浙江温州,325035 |
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| Snippet | 用五类23种密度泛函方法在相对论有效势基组和6-311＋G（d）水平上对NpO2^＋的几何结构、电子结构和振动光谱进行计算研究,数据分析得到：（1） BLYP、G96LYP和B1B95方法不适合该离子的几何结构计算,其余密度泛函方法计算的键长值较合理,如BHandHLYP和B3LYP;... O641; 用五类23种密度泛函方法在相对论有效势基组和6-311+G(d)水平上对NpO2+的几何结构、电子结构和振动光谱进行计算研究,数据分析得到:(1) BLYP、G96LYP和B1B95方法不适合该离子的几何结构计算,其余密度泛函方法计算的键长值较合理,如BHandHLYP和B3LYP;... |
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| StartPage | 303 |
| SubjectTerms | 密度泛函 布居分析 电子结构 镎酰离子 |
| Title | 多种密度泛函方法对NpO2^＋离子研究 |
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