Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (20): 2393-2406. Previous Articles     Next Articles

Full Papers

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

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