CAS OpenIR
densityfunctionalstudiesonsmallandlargecavitiesofcarbondioxidehydrate
Wen Hao; Geng Chunyu
2008
Source Publication计算机与应用化学
ISSN1001-4160
Volume025Issue:009Pages:1171
Abstract本文通过B3LYP方法,在6—31G(d,p)水平下对结构Ⅰ型二氧化碳水合物的十二面体小晶穴和十四面体大晶穴的结构进行优化,并计算了其振动频率,13C-NMR化学屏蔽常数及电子密度.结果表明,水合物晶穴的氢键键能强于水分子二聚体和冰晶格中的氢键键能.由此可以看出结构Ⅰ型二氧化碳水合物的晶穴是由氢键组成的稳定结构.通过CO2分子与大、小晶穴的范德华能比较,发现CO2分子在大晶穴中更稳定.所计算出的C=O键的不对称伸缩振动频率和13C—NMR化学屏蔽常数与文献中的实验值基本一致.通过分析CO2与晶穴的电子密度,其结果与氢键键能计算结果一致.计算结果还表明,CO2在大晶穴中的稳定性较在小晶穴中的稳定性强.
Language英语
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/33675
Collection中国科学院过程工程研究所
Affiliation中国科学院过程工程研究所
First Author Affilication中国科学院过程工程研究所
Recommended Citation
GB/T 7714
Wen Hao,Geng Chunyu. densityfunctionalstudiesonsmallandlargecavitiesofcarbondioxidehydrate[J]. 计算机与应用化学,2008,025(009):1171.
APA Wen Hao,&Geng Chunyu.(2008).densityfunctionalstudiesonsmallandlargecavitiesofcarbondioxidehydrate.计算机与应用化学,025(009),1171.
MLA Wen Hao,et al."densityfunctionalstudiesonsmallandlargecavitiesofcarbondioxidehydrate".计算机与应用化学 025.009(2008):1171.
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