引用本文:
莫亦荣, 张乾二. 等电子系列XO-3及BF3的定量价键阐述[J]. 物理化学学报,
1995, 11(08): 738-740.
doi:
10.3866/PKU.WHXB19950814
Citation: Mo Yi-Fei, Zhang Qian-Er. Quantitative Valence Bond Studies of the Isoelectronic Series XO-3 and BF3[J]. Acta Physico-Chimica Sinica, 1995, 11(08): 738-740. doi: 10.3866/PKU.WHXB19950814
Citation: Mo Yi-Fei, Zhang Qian-Er. Quantitative Valence Bond Studies of the Isoelectronic Series XO-3 and BF3[J]. Acta Physico-Chimica Sinica, 1995, 11(08): 738-740. doi: 10.3866/PKU.WHXB19950814
English
Quantitative Valence Bond Studies of the Isoelectronic Series XO-3 and BF3
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.
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Key words:
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Valence bond
- / BTUGA
- / Isoelectronic series
- / Resonance structure
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