偏振平均核能级分子框架光电子角分布理论：III。p-和s- wave interference的新公式类似于异双原子分子芯能级光发射的杨氏双缝
Theory of polarization-averaged core-level molecular-frame photoelectron angular distributions: III. New formula for p- and s-wave interference analogous to Young's double-slit for core-level photoemission from hetero-diatomic molecules
摘要：
本文提出了一种新的计算异质双原子分子的偏振平均分子框架光电子角分布的杨氏双缝公式，它可以用来提取键长。到目前为止，PA-MFPAD的经验分析通常采用杨氏公式进行，其中两个原子中心中的每一个发射$s$ -光电子波。另一方面，在多重散射理论的框架内，PA-MFPAD可以由来自X射线吸收原子沿分子轴发射的$p$波和被相邻原子散射的$s$波之间的干涉组成。这种$p$ - $s$波干涉与常用的$s$ - $s$波干涉的差异导致干涉图案的显著变化，尤其是在垂直于分子轴的角度附近。这种变化涉及到一个额外的边缘，促使我们在使用传统的杨氏公式来计算键长时要谨慎。我们导出了一个类似于杨氏公式的新公式，但它不考虑$p$ - $s$波的干涉。通过新公式从PA-MFPAD检索的键长重现了参比$ab$ - $initio$ PA-MFPAD中使用的原始C-O键长，相对误差为5%。在高能区，这个新的$p$ - $s$波干涉公式收敛于普通的$s$ - $s$波干涉的杨氏公式.我们希望它被用来检索键长的时间分辨PA-MFPAD，而不是传统的杨氏公式。
英文摘要：
We present a new variation of Young's double-slit formula for polarization-averaged molecular-frame photoelectron angular distributions (PA-MFPADs) of hetero-diatomic molecules, which may be used to extract the bond length. So far, empirical analysis of the PA-MFPADs has often been carried out employing Young's formula in which each of the two atomic centers emits a $s$-photoelectron wave. The PA-MFPADs, on the other hand, can consist of an interference between the $p$-wave from the X-ray absorbing atom emitted along the molecular axis and the $s$-wave scattered by neighboring atom, within the framework of Multiple Scattering theory. The difference of this $p$-$s$ wave interference from the commonly used $s$-$s$ wave interference causes a dramatic change in the interference pattern, especially near the angles perpendicular to the molecular axis. This change involves an additional fringe, urging us to caution when using the conventional Young's formula for retrieving the bond length. We have derived a new formula analogous to Young's formula but for the $p$-$s$ wave interference. The bond lengths retrieved from the PA-MFPADs via the new formula reproduce the original C-O bond lengths used in the reference $ab$-$initio$ PA-MFPADs within the relative error of 5 %. In the high energy regime, this new formula for $p$-$s$ wave interference converges to the ordinary Young's formula for the $s$-$s$ wave interference. We expect it to be used to retrieve the bond length for time-resolved PA-MFPADs instead of the conventional Young's formula.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
