Towards high-resolution X-ray scattering as a probe of electron correlation
Towards high-resolution X-ray scattering as a probe of electron correlation
复制标题
将高分辨率 X 射线散射作为电子相关探针
DOI：
10.1039/d2cp02933b
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发表时间：
2022-10-04
影响因子：
3.3
通讯作者：
Kirrander, Adam
中科院分区：
文献类型：
--
作者：
Carrascosa, Andres Moreno;Coe, Jeremy P.;Kirrander, Adam
X射线散射截面是使用一系列越来越相关的方法计算的：Hartree-Fock（HF），完全活性空间自洽场（CASSCF），蒙特卡罗组态相互作用（MCCI）和全组态相互作用（FCI）。即使对于基态Ne的看似简单的情况，总散射的准确性也明显更好，具有更相关的波函数。扫描基态CO的键距表明，总散射信号跟踪多参考字符。我们研究收敛的弹性，非弹性，和总散射的O-3。总体而言，非弹性和总组件被认为是最敏感的相关性的强度。我们的研究结果表明，高精度的测量X射线散射可以提供一个灵敏的探针电子之间的成对相关。
X-ray scattering cross sections are calculated using a range of increasingly correlated methods: Hartree-Fock (HF), complete active space self-consistent field (CASSCF), Monte Carlo configuration interaction (MCCI), and full configuration interaction (FCI). Even for the seemingly straightforward case of ground state Ne, the accuracy of the total scattering is significantly better with a more correlated wavefunction. Scanning the bond distance in ground state CO shows that the total scattering signal tracks the multireference character. We examine the convergence of the elastic, inelastic, and total scattering of O-3. Overall, the inelastic and total components are found to be the most sensitive to the strength of correlation. Our results suggest that highly accurate measurement of X-ray scattering could provide a sensitive probe of pair-wise correlation between electrons.