高等学校化学学报Issue(11)：2429-2435,7.DOI:10.7503/cjcu20140477
含酰胺和尿嘧啶的氢键复合物的三体效应
Three-body Effect in Hydrogen-bonded Complexes Containing Amides and Uracil
摘要
Abstract
Many-body effect plays a critical role on the structures and properties of clusters and condensed phases. Therefore the quantitative evaluation of the strength of many-body effects is important. In this paper, the three-body interactions and their contributions to the total interaction energy for hydrogen-bonded comple-xes composed of amide, dipeptide, uracil and water were evaluated at the second-order perturbation MP2 level of theory. It is found that the three-body interactions contribute as high as 10%-20% to the total interaction energy of the hydrogen-bonded complexes. It is also found that the three-body interaction is a short-range interaction, suggesting that the neighboring three-body effect should be taken into account in molecular simulation at least.关键词
三体效应/氢键复合物/作用能/酰胺/尿嘧啶/团簇体系/凝聚相体系Key words
Three-body effect/Hydrogen-bonded complex/Interaction energy/Amide/Uracil/Clusters system/Condensed phases system分类
化学化工引用本文复制引用
李书实,姜笑楠,王长生..含酰胺和尿嘧啶的氢键复合物的三体效应[J].高等学校化学学报,2014,(11):2429-2435,7.基金项目
国家自然科学基金(批准号:21173109,21133005)、辽宁省优秀人才基金(批准号：LR2012037)和大连市领军人才项目资助 （批准号:21173109,21133005）
