Assessment of Some Density Functional Theory Methods and Force Field Models in Describing Various Interaction Modes of Benzene Dimer  

苯二聚体的密度泛函和分子力场的理论研究

作　　者：周余伟[1] 张颖[1,2] 吴剑鸣[2] 吴安安[1] 徐昕[1,2] 

机构地区：[1]固体表面物理化学国家重点实验室,福建省理论与计算化学重点实验室,厦门大学化学化工学院,厦门361005 [2]物质计算科学教育部重点实验室,复旦大学化学系,上海200433

出　　处：《Chinese Journal of Chemical Physics》2011年第6期635-639,I0003,共6页化学物理学报（英文）

基　　金：Acknowledgments： This work was supported by the National Natural Science Foundation of China （No.91027044） and the Ministry of Science and Technology （No.2011CB808505）.

摘　　要：Benzene dimer （bz2） is the simplest prototype of the π-π interactions. Such interactions are ubiquitous in diverse areas of science and molecular engineering. In the present work, we have made assessment on some modern density functional methods including B97-D, BLYP-D3, M06-2X, XYG3, and force field models including CHARMM, AMBER, MM3, AMOEBA on six important interaction modes of bz2. Our results not only highlight the usefulness of these cost-effective methods, which can be used as economic substitutes of the expensive CCSD（T） for complex real-world systems, but also indicate their weakness in the description of the π-π interactions, which points to the future direction for further improvements.

关 键 词：π-π interaction Benzene dimer van der Waals DISPERSION XYG3 

分 类 号：O64[理学—物理化学]