键函数位置对二聚苯π-π相互作用能的影响  

Efficient of Bond Function Position on π-π Binding Energy of Benzene Dimer

作　　者：张霞[1] 王一波[1] 孙涛[1] 

机构地区：[1]贵州省高性能计算化学重点实验室贵州大学化学系,贵阳550025

出　　处：《贵州科学》2012年第3期18-21,共4页Guizhou Science

基　　金：国家自然科学基金项目(20463002)资助

摘　　要：本文在二级Mφller-Plesset微扰理论(MP2)水平,使用核中心基函数加入键函数并结合BSSE的均衡校正方法计算了二聚苯的结合能,探讨键函数的最佳位置,并考察了键函数的计算效率。在aug-cc-pVDZ*基组水平下,键函数到二聚苯几何中心的距离r在0.5～1.0之间的结合能明显优于r=0处,都接近于每种键函数的极限值,且变化幅度较小;键函数3s3p2d的最佳位置到二聚体几何中心的距离为0.8。研究结果表明,在合适位置的键函数能够显著地提高计算效率。Atom-center basis functions with bond functions and BSSE counterpoise correction method are used to calculate the binding energy of benzene dimer at the second-order Mθ11er - Plesset perturbation theory （MP2） lev- el. Potential energy curves are plotted to search the optimal position of bond functions, and the efficiency of bond functions for benzene dimer based on the number of basis sets is investigated. In the calculation of MP2/aug-cc- pVDZ ＊ , when the space from the center of bond functions to the center of benzene dimer is between 0.5/A and 1. 0 A, the binding energy changes little, greater than 0A, approximating the ultimate value of every bond function. The optimized space is 0.8 A for the bond function 3s3p2d. The study shows that the bond functions at appropriate positions can be employed to achieve accurate description of benzene dimer.

关 键 词：键函数 位置 二聚苯结合能 二级MФller-Plesset微扰理论 

分 类 号：O641[理学—物理化学]