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dc.contributor.author莫亦荣
dc.contributor.author张乾二
dc.date.accessioned2016-05-17T02:51:12Z
dc.date.available2016-05-17T02:51:12Z
dc.date.issued1995
dc.identifier.citation物理化学学报,1995,(8):738-740
dc.identifier.issn1000-6818
dc.identifier.otherWLHX199508013
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/106245
dc.description.abstractBonded 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.
dc.description.sponsorship国家自然科学基金;攀登计划项目
dc.language.isozh_CN
dc.subject价键理论
dc.subject键表酉群方法
dc.subject等电子系列
dc.subject共振结构
dc.subjectValence bond
dc.subjectBTUGA
dc.subjectIsoelectronic series
dc.subjectResonance structure
dc.title等电子系列XO_3---及BF_3的定量价键阐述
dc.title.alternativeQuantitative Valence Bond Studies of the Isoelectronic Series XO_3--- and BF_3
dc.typeArticle


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