The capability of X‐ray constrained wavefunction (XCW) fitting to introduce relativistic effects into a non‐relativistic wavefunction is tested. It is quantified how much of the reference relativistic effects can be absorbed in the non‐relativistic XCW calculation when fitted against relativistic structure factors of a model HgH₂ molecule. Scaling of the structure‐factor sets to improve the agreement statistics is found to introduce a significant systematic error into the XCW fitting of relativistic effects.

中文翻译：

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HgH2符合相对论量子晶体学。如何教授相对论与非相对论的波函数

测试了X射线约束波函数（XCW）拟合将相对论效应引入非相对论波函数的能力。当针对模型HgH ₂分子的相对论结构因子进行拟合时，可以量化在非相对论XCW计算中可以吸收多少参考相对论效应。对结构因子集进行缩放以改善协议统计量，这被发现在XCW相对论效应拟合中引入了重大的系统误差。