等电子系列XO_3---及BF_3的定量价键阐述

Abstract

Bonded tableau unitary group approach (BTUGA) is applied to the isoelec tronic 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.