| 铝团簇的电子自旋极化与核自旋-自旋偶合的理论研究 |
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| 引用本文： | 张瑞俭,王新强.铝团簇的电子自旋极化与核自旋-自旋偶合的理论研究[J].原子与分子物理学报,2007,24(2):257-262. |
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| 作者姓名： | 张瑞俭 王新强 |
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| 作者单位： | 重庆大学数理学院物理系,重庆,400044 |
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| 摘 要： | 利用传统的密度泛函理论在B3LYP/6-31 G(d)水平上优化了铝簇(Aln ,Aln与Aln-,n=2~9)的几何结构,并利用偶合的微扰的密度泛函理论在B3LYP/6-311 G(3df)水平上计算了核自旋-自旋偶合常数.优化结果表明Aln(n=2~9)中的电子是自旋极化的,与早期的质谱实验一致.核自旋-自旋偶合常数的计算结果表明电子的自旋极化与原子核的自旋取向有密切关系.
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| 关 键 词： | 铝团簇 电子的自旋极化 核自旋-自旋偶合常数 |
| 文章编号： | 1000-0364（2007）02-0257-06 |
| 收稿时间： | 2006/11/10 |
| 修稿时间： | 2006-11-10 |
Theoretical study for the electronic spin polarization and nuclear spin-spin coupling of small aluminum clusters |
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| ZHANG Rui-jian,WANG Xin-qiang.Theoretical study for the electronic spin polarization and nuclear spin-spin coupling of small aluminum clusters[J].Journal of Atomic and Molecular Physics,2007,24(2):257-262. |
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| Authors: | ZHANG Rui-jian WANG Xin-qiang |
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| Institution: | Department of Physics,College of Mathematics and Physics ,Choo.gqing University,Chongqing 400044,China |
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| Abstract: | Geometry optimizations for charged and neutral small aluminum clusters containing 2～9 atoms were performed at B3LYP/6-31 + G(d) level of theory. The calculations show that neutral clusters,Aln( n = 2～9), are all spin polarized, being consistent with experiments. By calculating indirect nuclear spin-spin coupling constants (SSCCs) with coupled perturbed density functional theory (CPDFT) using 6 - 311 + G (3df) basis set. It was found that electronic spin polarization is closely related to nuclear spin orientations. |
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| Keywords: | aluminum clusters electronic spin polarization spin-spin coupling constants (SSCCs) |
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