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Assessment of Some Density Functional Theory Methods and Force Field Models in Describing Various Interaction Modes of Benzene Dimer
Yu-wei Zhou1, Igor Ying Zhang1,2, Jian-ming Wu2, An-an Wu*1, Xin Xu*1,2
1.State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China;2.MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University,Shanghai 200433, China
Abstract:
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.
Key words:  π-π interaction, Benzene dimer, van der Waals, Dispersion, XYG3
FundProject:
苯二聚体的密度泛函和分子力场的理论研究
周余伟1, 张颖1,2, 吴剑鸣2, 吴安安*1, 徐昕*1,2
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
摘要:
针对苯二聚体中的六种重要构象的相互作用,对四种新的密度泛函方法(B97-D、BLYP-D3、M06-2X、XYG3)和常用的分子力场(CHARMM、AMBER、MM3、AMOEBA)进行了系统的评测.研究结果不仅突出了这些新型密度泛函方法,特别是XYG3泛函在 描述- 相互作用体系的实用性,同时也为进一步发展适合描述相互作用体系的分子力场奠定了基础.
关键词:  π-π相互作用,苯二聚体,范德华力,色散作用,XYG3
DOI:10.1088/1674-0068/24/06/635-639
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