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酰胺类动力学抑制剂在水合物体系中形成氢键从头计算
殷德宏1; 任亮1; 樊栓狮2; 王金渠1
2006
Source Publication大连理工大学学报
ISSN1000-8608
Volume046Issue:003Pages:332
Abstract对含有动力学抑制剂的水合物体系中的氢键,应用量量子化学MP2从头计算方法在6-31G(d)的基组水平上进行几何优化,计算了水分子之间和抑制剂与水分子之间形成的氢键键长、电子密度和相互作用能,从量子化学角度探讨了水合物动力学抑制剂的作用机理.计算结果表明动力学抑制剂与水分子形成的氢键明显强于水分子之间形成的氢键,抑制剂通过与水分子形成氢键阻止了水合物进一步生成.
Language英语
Document Type期刊论文
Identifierhttp://ir.giec.ac.cn/handle/344007/19453
Collection中国科学院广州能源研究所
Affiliation1.大连理工大学
2.中国科学院广州能源研究所
Recommended Citation
GB/T 7714
殷德宏,任亮,樊栓狮,等. 酰胺类动力学抑制剂在水合物体系中形成氢键从头计算[J]. 大连理工大学学报,2006,046(003):332.
APA 殷德宏,任亮,樊栓狮,&王金渠.(2006).酰胺类动力学抑制剂在水合物体系中形成氢键从头计算.大连理工大学学报,046(003),332.
MLA 殷德宏,et al."酰胺类动力学抑制剂在水合物体系中形成氢键从头计算".大连理工大学学报 046.003(2006):332.
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