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Updated: Jul 11, 2025

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对于含有的晶体系统,简单的"分子"校正可以在预测Cl电场梯度张量参数方面优于投影机增强波密度函数理论吗?

Cory M Widdifield1, Fatemeh Zakeri1

  • 1Department of Chemistry and Biochemistry, University of Regina, Regina, Saskatchewan, Canada.

Magnetic resonance in chemistry : MRC
|November 11, 2023
PubMed
概括

简单的分子校正 (SMC) 方法使35Cl电场梯度 (EFG) 张量参数的计算提高了30%. 包括旋转轨道效应进一步提高了无机系统的准确性,但不是有机系统.

关键词:
35ClCl 35ClCl 35ClCl 35ClCl 35ClCl 35ClCl 35Cl 35Cl 35Cl 35Cl 35Cl 35Cl 35Cl 35Cl 35Cl 35Cl 35Cl 35Cl 35Cl 35Cl在CQ CQ CQ在 DFT 方面,它是最重要的.这是EFG的EFG.这是NMR的NMR.电场梯度梯度是指电场的梯度.碎片计算 碎片计算量子化学是一种量子化学.这就是QQ ηQ.

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