物理化学学报 >> 1997, Vol. 13 >> Issue (03): 258-263.doi: 10.3866/PKU.WHXB19970314

研究论文 上一篇    下一篇

金属硼化物结构与稳定性的理论研究

武海顺,许小红,张聪杰,周伟良   

  1. 山西师范大学化学系，临汾 041004|华东师范大学化学系，上海 200062
  • 收稿日期:1996-11-01 修回日期:1996-12-12 发布日期:1997-03-15
  • 通讯作者: 武海顺

Theoretical Study on the Structures and Stabilization of Metallic Borides

Wu Hai-Shun,Xu Xiao-Hong,Zhang Cong-Jie,Zhou Wei-Liang   

  1. Department of Chemistry,Shanxi Normal University,Linfen 041004|Department of Chemistry,East China Normal University,Shanghai 200062
  • Received:1996-11-01 Revised:1996-12-12 Published:1997-03-15
  • Contact: Wu Hai-Shun

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摘要：

 用HF／3－21G*ab initio法对金属硼化物MB2／MB2＋（M＝Li，Na，Be，Mg，Al）的75个电子态的结构进行了能量梯度法构型优化，再用大基组二次组态相互作用QCISD（T）／6－311G**进行单点计算，得到了结构参数和总能量. 为了考察各原子簇的稳定性，还对24个碎片的70多个电子态进行优化，并求得相应的QCISD（T）能量，在此基础上计算了原子化能、电高能、离解通道和碎片化能，得到了原子簇的稳定性规律.

关键词: 从头算, 原子簇, 稳定性, 离解通道, 碎片化能

Abstract:

By using ab initio (at the HF/3-21G* level) and analytic energy gradients method. We have optimized 75 electronic states of geomitric configurations for MB2/MB2+ (M=Li,Na,Be,Mg,Al) series. On the basis of these optimized results, total energies have been calculated by using single-point method at the QClSD(T)/6-311G* level. In order to investigate the 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/MB2+.

Key words: Ab initio, Atomic cluster, Stability, Dissociation channels, Fragmentation energies