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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Calibration of the isomer shift for iodine resonant transitions by Ab initio calculations
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Calibration of the isomer shift for iodine resonant transitions by Ab initio calculations

机译：从头算计算校正碘共振跃迁的异构体位移

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摘要

The isomer shift calibration constants have been calculated for 57.60 keV in ~(127)I and for 27.72 keV in ~(129)I resonant transitions by density functional theory. The full-potential linearized augmented plane-wave method (FLAPW) was applied in the scalar-relativistic approach. The NaI compound was used to set the origin of the scales in both cases. On the basis of the existing experimental data, the following values for the calibration constants were obtained: α =- 0.057(2) mm s~(-1) au~3 for ~(127)I and α = +0.164(4) mm s~(-1) au~3 for ~(129)I. The ratio of the calibration constants of α _(127)/α_(129) =- 0.35(1) was established. Spectroscopic electric quadrupole moments for the ground state of the above nuclei have been calculated as byproduct. The quadrupole moments Qg(127) = -0.764(30) b and Qg(129) = -0.731(3) b were obtained for ~(127)I and ~(129)I, respectively. Errors quoted are due to the linear regression fit, and real errors might be as large as about 10% of the quoted absolute value.
机译：通过密度泛函理论，已计算出〜（127）I中57.60 keV和〜（129）I中27.72 keV的共振跃迁的异构体位移校准常数。全势线性化增强平面波方法（FLAPW）被应用在标量相对论方法中。在这两种情况下，均使用NaI化合物设置标度的来源。根据现有的实验数据，获得以下校准常数值：〜（127）I为α=-0.057（2）mm s〜（-1）au〜3，α= +0.164（4） 〜（129）I的毫米s〜（-1）au〜3。确定校准常数的比率α_（127）/α_（129）=-0.35（1）。已计算出上述原子核基态的光谱电四极矩为副产物。对于〜（127）I和〜（129）I，分别获得了四极矩Qg（127）= -0.764（30）b和Qg（129）= -0.731（3）b。引用的误差归因于线性回归拟合，实际误差可能高达所引用绝对值的10％。

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