摘要
系统地研究了不同计算方法在气相^(17)O化学屏蔽常数与化学位移计算中的表现.结果表明:在19个含氧化合物的分子集中,适用于磁性质计算的焦点分析(FPA-M)方法在化学屏蔽常数和化学位移的计算中均有最佳表现,明显优于大基组下的包含三重激发微扰校正的耦合簇(CCSD(T))方法;在本文研究的所有密度泛函中,xOPBE的表现最佳(尽管设计的特定目的是提供准确的^(13)C化学位移),在各个方面都显著优于常用的密度泛函.因此对于化学位移的常规计算,无论是^(13)C还是^(17)O,都推荐使用xOPBE密度泛函.
In this work,we present a systematical evaluation of various methods used in the calculation of gas-phase^(17)O shielding constants and chemical shifts.Our results demonstrate that in a set of 19 oxygen-containing molecules the focal-point analysis of magnetic parameter(FPA-M)method is clearly superior to the standard coupled-cluster singles and doubles model augmented by perturbative correction for triple excitations(CCSD(T))method with a large basis set,providing the best performance in calculating both the shielding constants and chemical shifts.Among all the density functionals studied in this work,xOPBE performs the best,although designed with a specific aim of providing accurate^(13)C chemical shifts,surpassing the commonly used functionals in all aspects.Thus,we would like to recommend the use of xOPBE in routine calculations of both^(13)C and^(17)O chemical shifts.
作者
陈茹婷
吴安安
CHEN Ruting;WU An an(Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry,College of Chemistry and Chemical Engineering,Xiamen University,Xiamen 361005,China)
出处
《厦门大学学报（自然科学版）》
CAS
CSCD
北大核心
2022年第5期762-767,共6页
Journal of Xiamen University：Natural Science
基金
国家自然科学基金(21773193)。
