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《厦门大学学报（自然科学版）》[ISSN:0438-0479/CN:35-1070/N]

卷:

57卷

期数:

2018年02期

页码:

157-163

栏目:

研究论文

出版日期:

2018-03-31

文章信息/Info

Title:

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

文章编号:

0438-0479(2018)02-0157-07

作者:

王康丽; 孙 萌; 吴安安^*

厦门大学化学化工学院,福建 厦门 361005

Author(s):

WANG Kangli; SUN Meng; WU An’an^*

College of Chemistry and Chemical Engineering,Xiamen University,Xiamen 361005,China

关键词:

屏蔽常数;  核磁共振;  焦点分析方法

Keywords:

shielding constant;  nuclear magnetic resonance;  focal point analysis method

分类号:

O 646.8

DOI:

10.6043/j.issn.0438-0479.201705027

文献标志码:

A

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.

Abstract:

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-pCVnZ 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.

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备注/Memo

备注/Memo:

收稿日期:2017-05-12 录用日期:2017-07-03
基金项目:中央高校基本科研业务费专项(20720160031)
*通信作者:ananwu@xmu.edu.cn
引文格式:王康丽,孙萌,吴安安.精确计算核磁共振屏蔽常数的扩展焦点分析方法[J].厦门大学学报(自然科学版),2018,57(2):157-163.
Citation:WANG K L,SUN M,WU A A.Accurate calculation of nuclear magnetic resonance shielding constants using extended focal point analysis method[J].J Xiamen Univ Nat Sci,2018,57(2):157-163.(in Chinese)

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