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	Quantitative Valence Bond Studies of the Isoelectronic Series XO3- and BF3
	Mo, Y. R. ; Zhang, Q. E. ; Zhang QE(张乾二)
	1995
关键词	Valence bond BTUGA Isoelectronic series Resonance structure
英文摘要	Bonded tableau unitary group approach (BTUGA) is applied to the isoelectronic series XO(3)(-) (X=B(2-),C(-),N and O(+)) and BF(3) in the ab initio level. The relationship between structures and properties is analysed. 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 oxidising power of the system.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/61883]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Mo, Y. R.,Zhang, Q. E.,Zhang QE. Quantitative Valence Bond Studies of the Isoelectronic Series XO3- and BF3[J],1995.
APA	Mo, Y. R.,Zhang, Q. E.,&张乾二.(1995).Quantitative Valence Bond Studies of the Isoelectronic Series XO3- and BF3..
MLA	Mo, Y. R.,et al."Quantitative Valence Bond Studies of the Isoelectronic Series XO3- and BF3".(1995).

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