论文标题
铬二聚体：关闭量子化学的章节
The chromium dimer: closing a chapter of quantum chemistry
论文作者
论文摘要
铬二聚体的复杂电子结构和异常的势能曲线已经使科学家着迷了数十年，迄今为止，理论与实验之间的一致性难以捉摸。在这里，我们对势能曲线和振动频谱进行了新的Ab tribion模拟，该模拟显着改善了所有早期估计。我们的数据支持振动频率簇的早期实验分配的转移，乘以一个量子数。新的振动分配在所有键长和所有测得的频率的定量一致性中产生了实验得出的势能曲线。通过解决这个长期存在的问题，我们的结果提出了具有光谱准确性的过渡金属簇对过渡金属簇进行定量量子化学建模的可能性。
The complex electronic structure and unusual potential energy curve of the chromium dimer have fascinated scientists for decades, with agreement between theory and experiment so far elusive. Here, we present a new ab initio simulation of the potential energy curve and vibrational spectrum that significantly improves on all earlier estimates. Our data support a shift in earlier experimental assignments of a cluster of vibrational frequencies by one quantum number. The new vibrational assignment yields an experimentally derived potential energy curve in quantitative agreement with theory across all bond lengths and across all measured frequencies. By solving this long-standing problem, our results raise the possibility of quantitative quantum chemical modeling of transition metal clusters with spectroscopic accuracy.
