Measurement of Ground State Correlation Effects on the Pair Correlation Function of Atoms and Molecules by X-Ray Scattering

Peter Lykos和Russ博纳姆得到了理论和 计算化学程序进行实验测量 原子和分子的对关联函数 来源于阿贡国家实验室。 他们的合作将 也包括理论处理，以从观察到的 电子-电子排斥势对关联函数 能量后一个量是电子的敏感量度。 相关性，因此这项研究将提供一套基准 新的量子化学电子相关处理和 可以测试基集。 所有量子化学计算的核心是以下两个选择： 基组和电子相关方法。 随着人口的显著增加， 在过去十年中，计算出的总能量 原子和分子接近实验获得的那些。 进一步 提高我们对基组设计和近似相关性理解 在量子化学技术中，需要更精确的基准。

Peter Lykos and Russ Bonham are supported by the Theoretical and Computational Chemistry Program to perform experimental meaurements of pair-correlation functions of atoms and molecules at the Advanced Light Source at Argonne National Laboratory. Their collaborative effort will also include a theoretical treatment to extract from the observed pair-correlation functions the electron-electron repulsive potential energies. This latter quantity is a sensitive measure of electron correlation, and thus this research will provide a set of benchmarks against which new quantum chemical electron correlation treatments and basis sets can be tested. At the core of all quantum chemistry computations are the twin choices of basis set and electron correlation method. With the remarkable increase in computational power in the last decade, calculated total energies of atoms and molecules approach those obtained experimentally. To further improve our understanding of basis set design and approximate correlation techniques in quantum chemistry, more precise benchmarks are necessary.