| 金属硼化物结构与稳定性的理论研究 |
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| 引用本文： | 武海顺,许小红,张聪杰,周伟良.金属硼化物结构与稳定性的理论研究[J].物理化学学报,1997,13(3):258-263. |
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| 作者姓名： | 武海顺 许小红 张聪杰 周伟良 |
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| 作者单位： | Department of Chemistry,Shanxi Normal University,Linfen 041004,Department of Chemistry,East China Normal University,Shanghai 200062 |
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| 基金项目： | 山西省青年科学基金，中国科学院计算化学开放实验室资助 |
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| 摘 要： | 用ＨＦ／３－２１Ｇａｂｉｎｉｔｉｏ法对金属硼化物ＭＢ２／ＭＢ２（Ｍ＝Ｌｉ，Ｎａ，Ｂｅ，Ｍｇ，Ａｌ）的７５个电子态结构进行能量梯度法优化，再用大基组二次且上互作用ＱＣＩＳＤ（Ｔ）／６－３１１Ｇ进行单点计算，得到了结构参数总能量，为了考察各原子簇的稳定性，还对２４个碎片的７０多个电子态，求得相应的ＱＣＩＳＤ（Ｔ）能量，在此基础上计算了原子化能、电离能、离解通道和碎片化能，得到了原子簇的稳定性规律。
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| 关 键 词： | 从头算 原子簇 稳定性 离解通道 碎片化能 |
| 收稿时间： | 1996-11-01 |
| 修稿时间： | 1996-12-12 |
Theoretical Study on the Structures and Stabilization of Metallic Borides |
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| Wu Haishun Xiu Xiaohong Zhang Congjie.Theoretical Study on the Structures and Stabilization of Metallic Borides[J].Acta Physico-Chimica Sinica,1997,13(3):258-263. |
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| Authors: | Wu Haishun Xiu Xiaohong Zhang Congjie |
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| Institution: | Department of Chemistry,Shanxi Normal University,Linfen 041004|Department of Chemistry,East China Normal University,Shanghai 200062 |
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| Abstract: | By using a5 initio (at the HF/3-21G* level) and analytic energy gradients method.We have optimized 75 electronic states of geomitric configurations for MB2/MB 2 (M=Li,Na,Be,Mg,Al) series. on the basis of these optlmized results, total energies have been calculated by using single-point method at the QClSD(T)/6-311G* level. In order to investigate thc stability of the clusters, we also optimized more than 70 electronic states of 24 fragments with energies obtained at the QCISD(T) level. In the meantime, we have calculated atomization energies, fragmentation energies,ionization potential energies and dissociation channels of MB2/MB 2. |
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| Keywords: | Ab initio Atomic cluster Stability Dissociation channels Fragmentation energies |
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