物理化学学报 >> 1995, Vol. 11 >> Issue (08): 738-740.doi: 10.3866/PKU.WHXB19950814

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等电子系列XO-3及BF3的定量价键阐述

莫亦荣,张乾二   

  1. 厦门大学化学系|物理化学研究所|厦门 361005
  • 收稿日期:1994-08-05 修回日期:1994-12-16 发布日期:1995-08-15
  • 通讯作者:

Quantitative Valence Bond Studies of the Isoelectronic Series XO-3 and BF3

Mo Yi-Fei,Zhang Qian-Er   

  1. Department of Chemistry,Institute of Physical Chemistry,Xiamen University,Xiamen 361005
  • Received:1994-08-05 Revised:1994-12-16 Published:1995-08-15
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关键词: 价键理论, 键表面群方法, 等电子系列, 共振结构

Abstract:

Bonded tableau unitary group approach (BTUGA) is applied to the isoelectronic series XO3-(X=B2-、C-、N and O+) and BF3 in the ab initio level. The relationship between structures and properties is analyzed. Results show that classical valence bond theory presented unsatisfactory descriptions on these systems and the diradical structures hold an important position in the groud state wavefunctions of the above systems. The structural weight of the diradical resonance structure in a system obviously correlates with the oxidizing power of the system.

Key words: Valence bond, BTUGA, Isoelectronic series, Resonance structure