欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
采用包含BSSE校正的MP2／aug—cc—pVTZ方法对酰胺、二肽、尿嘧啶和水分子形成的氢键复合物的三体效应进行了研究，分析了三体作用能对体系总作用能的贡献．结果表明，在这些氢键复合物中，三体作用能占体系总作用能的10％～20％，三体作用属于近程作用，因此在分子模拟中至少应考虑近处的三体效应．
英文摘要：
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 complexes 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.
同期刊论文项目
同项目期刊论文
Effects of Substituents on the Binding Energy in Hydrogen-bonded Complexes Containing Adenine and Th
Dependence of the Many-Body Interaction Strength in Water Clusters (H2O)n on the Water–Water Distanc
Rapid evaluation of the interaction energies for carbohydrate-containing hydrogen-bonded complexes v
Rapid and accurate evaluation of the binding energies and the individual N-H center dot center dot c
Cooperative enhancement of water binding to antiparallel -sheet models: Analysis by ab initio calcul
A Polarizable Dipole-Dipole Interaction Model for Evaluation of the Interaction Energies for N-H cen
Effect of Substituents on Hydrogen Bond Strength in Hydrogen-Bonded N-methylacetamide and Uracil Com
Rapid evaluation of the interaction energies for O-H center dot center dot center dot O hydrogen-bon
期刊信息
位置：