SPIN-ORBIT CORRECTION TO NMR SHIELDING CONSTANTS FROM DENSITY FUNCTIONAL THEORY

Malkin VG.; Salahub DR.; Malkina OL.

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SPIN-ORBIT CORRECTION TO NMR SHIELDING CONSTANTS FROM DENSITY FUNCTIONAL THEORY

机译：密度泛函理论对NMR屏蔽常数的自旋校正

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A new method based on density functional theory for the calculation of spin-orbit corrections to NMR shielding constants is presented. This approach provides the opportunity of calculating the relativistic spin-orbit correction, based on a DFT method which incorporates correlation effects and with the use of a special choice of gauge origin. The inclusion of the one-electron spin-orbit operator brings the results for H-1 chemical shifts in HF, HCl, HBr and HI and C-13 chemical shifts in halogenomethanes into good agreement with experiment. The calculated one-electron spin-orbit corrections depend strongly on the basis set quality. [References: 35]

机译：提出了一种基于密度泛函理论的核磁共振屏蔽常数自旋轨道校正计算方法。该方法基于DFT方法，该方法结合了相关效应并使用特殊的量规原点选择，为计算相对论自旋轨道校正提供了机会。单电子自旋轨道算子的加入使HF，HCl，HBr和HI中H-1的化学位移和卤代甲烷中C-13的化学位移的结果与实验吻合得很好。计算的单电子自旋轨道校正很大程度上取决于基集质量。 [参考：35]

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《Chemical Physics Letters》 |1996年第3期|共11页
作者
Malkin VG.; Salahub DR.; Malkina OL.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
Adjusted abinitio pseudopotentials; Gto basis-sets; Transition-elements; Correlation-energy; Chemical-shifts; Electron-gas; Atoms; Approximation; Complexes; Accurate;

机译：调整后的二重拟假电位;Gto基集;过渡元素;相关能量;化学位移;电子气体;原子;逼近;复杂;精确;

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1. Spin-orbit corrections to NMR shielding constants from density functional theory. How important are the two-electron terms? [J] . Malkina OL., Kaupp M., Hess BA., Chemical Physics Letters . 1998,第1a2期

机译：从密度泛函理论到NMR屏蔽常数的自旋轨道校正。二电子项有多重要？
2. Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations [J] . Teale A.M., Lutn?s O.B., Helgaker T., The Journal of Chemical Physics . 2013,第2期

机译：使用精确的耦合簇计算对NMR屏蔽常数和自旋旋转常数进行基准密度函数理论计算
3. Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations [J] . Teale A.M., Lutn?s O.B., Helgaker T., The Journal of Chemical Physics . 2013,第2期

机译：使用精确的耦合簇计算对NMR屏蔽常数和自旋旋转常数进行基准密度函数理论计算
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5. Investigation of chemical shielding property and its relationship to structure of biomacromolecules using NMR and density functional theory methods. [D] . Xu, Xiao-Ping. 1999

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7. 14,15N NMR Shielding Constants from Density Functional Theory [O] . Fadda, Elisa, Casida, Mark E., Salahub, Dennis R. 2003

机译：来自密度泛函理论的14,15N NMR屏蔽常数

SPIN-ORBIT CORRECTION TO NMR SHIELDING CONSTANTS FROM DENSITY FUNCTIONAL THEORY

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