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Science in China Series B: Chemistry

, Volume 43, Issue 2, pp 187–195 | Cite as

Molecular electronegativity in density functional theory(VIII)

Charge polarization modes in a closed system
  • Yang Zhongzhi 
  • Wang Changsheng 
Article

Abstract

Based on the density functional theory and the atom-bond electronegativity equalization model (ABEEM), a method is proposed to construct the softness matrix and to obtain the electron population normal modes (PNMs) for a closed system. Using this method the information about the bond charge polarization in a molecule can be obtained easily. The test calculation shows that the PNM obtained by this method includes all the modes about the bond charge polarization explicitly. And the bond charge polarization mode characterized by the biggest eigenvalue, which is the softest one of all modes related with chemical bonds, can describe the charge polarization process in a molecule as exquisitely as the correspondingab initio method.

Keywords

atom-bond electronegativity equalization model closed system softness matrix electron population normal mode bond charge polarization 

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Copyright information

© Science in China Press 2000

Authors and Affiliations

  1. 1.Department of ChemistryLiaoning Normal UniversityDalianChina
  2. 2.National Key Laboratory of Theoretical and Computational ChemistryJilin UniversityChangchunChina

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