物理化学学报 >> 2002, Vol. 18 >> Issue (08): 716-720.doi: 10.3866/PKU.WHXB20020809

研究论文 上一篇    下一篇

对体系局部进行高精度量子化学计算的研究

莫依;黎乐民   

  1. 北京大学化学与分子工程学院，稀土材料化学及应用国家重点实验室，北京　100871
  • 收稿日期:2002-01-30 修回日期:2002-03-11 发布日期:2002-08-15
  • 通讯作者: 黎乐民 E-mail:lilm@chem.pku.edu.cn

Study on High Accurate Quantum Chemical Calculations Carried Out in a Local Region of a System

Mo Yi;Li Le-Min   

  1. College of Chemistry and Molecular Engineering, State Key Laboratory of Rare Earth Materials Chemistry and Applications, Peking University, Beijing　100871
  • Received:2002-01-30 Revised:2002-03-11 Published:2002-08-15
  • Contact: Li Le-Min E-mail:lilm@chem.pku.edu.cn

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摘要： 用对大体系的局部区域进行高精度量子化学计算的新方法，对腈、酰胺、醚、醛、羧酸、硝基化合物、卤代物等不同类型的多种有机分子体系进行计算，得到电荷分布、键断裂能、电离势与电负性等方面的数据.为了比较，同时对上述体系进行整体的和模型体系的高精度计算.局部高精度计算与整体高精度计算的结果相当一致，优于模型体系的计算结果，进一步表明了局部高精度量子化学计算方法的可行性.

关键词: 量子化学, 计算方法, 密度矩阵, 密度泛函计算, 局部高精度计算

Abstract: The method proposed by us to carry out high accurate density functional calculations in a local region of a large system was applied to the calculation of a series of different type of molecules and the data such as Mulliken charges, bond lengths, bond dissociation energies, the first ionization potentials and electro negativities were obtained. The high accurate calculations for the same set of molecules and the correspondent model molecules with a hydrogen atom replacing the part of a molecule surrounding the local region were also carried out with the conventional method for comparison. It is found that the results obtained by the local high accurate calculation are in good agreement with those obtained by the conventional high accurate calculation while the calculated results for the model molecules show larger deviation. The results presented in this paper show further that the local high accurate calculation method proposed by us is practical and valuable.

Key words: Quantum chemistry, Computational method, Density matrix, Density functional calculation, Local high accurate calculation