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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Nuclear Quadrupole Moment of ~(119)Sn
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Nuclear Quadrupole Moment of ~(119)Sn

机译：〜（119）Sn的核四极矩

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摘要

Second-order scalar-relativistic Douglas—Kroll—Hess density functional calculations of the electric field gradient, including an analytic correction of the picture change error, were performed for 34 tin compounds of which molecular structures and ~(119)Sn Mossbauer spectroscopy parameters are experimentally known. The components of the diagonalized electric field gradient tensor, V_(xx), V_(yy), V_(zz), were used to determine the quantity V, which is proportional to the nuclear quadrupole splitting parameter ΔE. The slope of the linear correlation plot of the experimentally determined ΔE parameter versus the corresponding calculated V data allowed us to obtain an absolute value of the nuclear quadrupole moment Q of ~(119)Sn equal to Q = 13.2 ±0.1 fm~2. This is about 11% larger than the picture-change-error-affected value and in good agreement with previous estimates of the picture change error in compounds of similar atomic charge. Moreover, despite the variety of the tin compounds considered in this study, the new result is in excellent agreement with the previously determined most accurate value of Q for ~(119)Sn of Q = 12.8 ± 0.7 fm~2, but with a noticeably narrower error bar. The reliability of the calibration method in the calculation of the ΔE parameter of tin compounds is within a margin of ±0.3 mm s~(-1) when compared to experimental data and does not depend on the inclusion of the picture change correction in the density functional calculations but is essentially determined by the use of an atomic natural orbital relativistic core-correlated basis set for the description of the core electron density. The results obtained suggest that the present picture-change-corrected Douglas—Kroll—Hess approach provides reliable electric field gradients in the case of closed-shell metal compounds involving elements up to the fifth row of the periodic table for which spin—orbit coupling is negligible.
机译：对34种锡化合物的分子结构和〜（119）Sn Mossbauer光谱参数为实验已知。对角电场梯度张量的分量V_（xx），V_（yy），V_（zz）用于确定量V，该量与核四极分裂参数ΔE成比例。实验确定的ΔE参数的线性相关图相对于相应的计算V数据的斜率使我们可以获得〜（119）Sn的核四极矩Q的绝对值等于Q = 13.2±0.1 fm〜2。这比受图像变化误差影响的值大大约11％，并且与先前对具有类似原子电荷的化合物中的图像变化误差的估计非常吻合。此外，尽管本研究中考虑的锡化合物种类繁多，但新结果与先前确定的Q（〜）（119）Sn的最精确Q值（1 = 12.8±0.7 fm〜2）非常吻合，但显着错误栏变窄。与实验数据相比，校准方法在计算锡化合物的ΔE参数时的可靠性在±0.3 mm s〜（-1）的范围内，并且不依赖于浓度变化的校正函数计算，但本质上是通过使用原子自然轨道相对论核相关的基础集来描述核电子密度来确定的。所获得的结果表明，在涉及直至自旋轨道耦合为周期表第五行的元素的闭壳金属化合物的情况下，本发明的经画面变化校正的Douglas-Kroll-Hess方法可提供可靠的电场梯度。微不足道。

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