化学学报 ›› 2011, Vol. 69 ›› Issue (20): 2393-2406. 上一篇    下一篇

研究论文

分子轨道成分的计算

卢天,陈飞武*   

  1. (北京科技大学化学与生物工程学院 北京 100083)
  • 收稿日期:2011-01-25 修回日期:2011-04-21 出版日期:2011-10-28 发布日期:2011-06-23
  • 通讯作者: 陈飞武 E-mail:chenfeiwu@ustb.edu.cn
  • 基金资助:

    约化密度矩阵理论及其在原子分子电子结构中的应用

Calculation of Molecular Orbital Composition

LU Tian, CHEN Fei-Wu   

  1. (School of Chemical and Biological Engineering, University of Science and Technology Beijing, Beijing 100083)
  • Received:2011-01-25 Revised:2011-04-21 Online:2011-10-28 Published:2011-06-23

量子化学文献中经常涉及到“分子轨道成分”概念, 然而相应的计算方法却没有普遍得到重视, 甚至存在严重误区. 专门对分子轨道中基函数的成分、原子轨道的成分以及原子的成分这些基本概念和计算方法进行了详细讨论, 通过实例分析比较了不同方法间的差异, 同时指出了计算和分析时需要注意的问题, 给出了在方法选择上的建议.

关键词: 轨道成分, 基函数, 原子轨道, 分子环境中的原子轨道, 自然原子轨道

The concept of the molecular orbital composition is often involved in quantum chemistry literatures. However, no enough emphasis has been placed on the corresponding calculation methods, and even there exist some serious misunderstandings. In this article, the basic concepts and calculation methods of composition of basis functions, atomic orbitals and atoms in molecular orbitals are discussed in detail, the differences between various methods are analyzed and compared with examples, meanwhile, the problems in calculations and analyses that need to be noticed are pointed out, the suggestions for choosing appropriate calculation methods are also given.

Key words: orbital composition, basis function, atomic orbital, atomic orbitals in molecular environments, natural atomic orbital