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dc.contributor.author刘朝阳
dc.contributor.author黄荣彬
dc.contributor.author郑兰荪
dc.date.accessioned2016-05-17T02:54:15Z
dc.date.available2016-05-17T02:54:15Z
dc.date.issued1997
dc.identifier.citation物理化学学报,1997,(7):621-625
dc.identifier.issn1000-6818
dc.identifier.otherWLHX199707008
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/107077
dc.description.abstract在rHf/rOHf6-311g*水平上,优化了直链构型CnAl-(n=1~11)的几何参数,计算了体系的能量以及它们失去C,C2,C3,Al,CA1,C2Al等六种解离方式的解离能,并与CnP-的计算结果加以对比.计算结果证实了我们以往的实验观察,即CnAl的结构稳定性具有奇偶交替的变化规律,其中n为偶数的族离子相对比较稳定.还根据对计算结果的分析,探讨了CnAl-的其它结构特性.
dc.description.abstractCarbon cluster anions with an aluminum atom, CnAl-, were produced From laserablation in the previous experiment.In this paper, theoretical studies of them have been carriedout employing ah initio calculation at the RHF/6-311* level (ROHF For open shell species).Basedon the optimized bond lengths, electronic conFiguration, total energy and Fragmentation ellergyof sir dissociation channels have beed calculated and compared with the results of CnP-.Thecalculated results are in good agreeinent with tile experimental observation that C.Al- with evenn is more stable than those with odd n.According to the calculations C-Al bond of CnAl- witheven n and C- C bond of those with odd n are tile weakest bonds of the species.
dc.description.sponsorship国家杰出青年科学基金;国家教委跨世纪人才基金
dc.language.isozh_CN
dc.subject原子簇
dc.subjectC_nAl---
dc.subject从头计算
dc.subject解离能
dc.subject稳定性
dc.subjectCluster
dc.subjectC_nAl---
dc.subjectAb
dc.subjectinitio calculation
dc.subjectDissociation energy
dc.subjectStability
dc.titleC_nAl---(n=1~11)结构的量子化学从头计算
dc.title.alternativeAb initio Calculation of Linear C_nAl--- (n=1~11)
dc.typeArticle


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