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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 Zhou,Igor Ying Zhang,Jian-ming Wu,An-an Wu*,Xin Xu*
Author NameAffiliationE-mail
Yu-wei Zhou 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  
Igor Ying Zhang 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, ChinaMOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University,Shanghai 200433, China  
Jian-ming Wu MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University,Shanghai 200433, China  
An-an Wu* 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 ananwu@xmu.edu.cn 
Xin Xu* 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, ChinaMOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University,Shanghai 200433, China xxchem@fudan.edu.cn 
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,张颖,吴剑鸣,吴安安*,徐昕*
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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