精确计算核磁共振屏蔽常数的扩展焦点分析方法  

Accurate Calculation of Nuclear Magnetic Resonance Shielding Constants Using Extended Focal Point Analysis Method

作　　者：王康丽 孙萌[1] 吴安安[1] WANG Kangli;SUN Meng;WU An’an(College of Chemistry and Chemical Engineering,Xiamen University,Xiamen 361005,China)

机构地区：[1]厦门大学化学化工学院,福建厦门361005

出　　处：《厦门大学学报（自然科学版）》2018年第2期157-163,共7页Journal of Xiamen University：Natural Science

基　　金：中央高校基本科研业务费专项(20720160031)

摘　　要：在焦点分析(FPA-M)方法的基础上,提出了计算屏蔽常数的FPA-M-HF方法.通过外推HF(Hartree-Fock)屏蔽常数至完全基组(complete basis set,CBS)极限,并加上较小基组下CCSD(T)与HF计算屏蔽常数的差值作为高阶相关校正,得到近似CCSD(T)/CBS屏蔽常数.研究表明:在cc-pCVnZ和pcJ-n两个基组下,FAP-M-HF可以精确计算13C,15N,17O和19F原子的屏蔽常数,并且超过了CCSD(T)/cc-pV5Z的精确度.We proposed a FPA-M-HF scheme based on focal point analysis for magnetic(FPA-M)for an accurate calculation of chemical shielding,which added the difference between CCSD(T)and HF to the HF/CBS number to approximate the corresponding CCSD(T)/CBS value.Systematical investigations demonstrated that the FPA-M-HF scheme with a basic set of cc-pCV n Z and pcJ-n performed remarkably well along with the whole set of systems,surpassing,in many aspects,the standard CCSD(T)method with cc-pV5Z.

关 键 词：屏蔽常数 核磁共振 焦点分析方法 

分 类 号：O646.8[理学—物理化学]