Ferté Anthony, Penent Francis, Palaudoux Jérôme, Iwayama Hiroshi, Shigemasa Eiji, Hikosaka Yasumasa, Soejima Kouichi, Lablanquie Pascal, Taïeb Richard, Carniato Stéphane
Sorbonne Université, CNRS, Laboratoire de Chimie Physique Matière et Rayonnement (LCPMR), F-75005 Paris, France.
UVSOR Facility, Institute for Molecular Science, Okazaki 444-8585, Japan.
Phys Chem Chem Phys. 2022 Jan 4;24(2):1131-1146. doi: 10.1039/d1cp03947d.
We recently developed [A. Ferté, , , 2020, , 4359] a method to compute single site double core hole (ssDCH or K) spectra. We refer to that method as NOTA+CIPSI. In the present paper this method is applied to the O K spectrum of the CO molecule, and we use this as an example to discuss in detail its convergence properties. Using this approach, theoretical spectra in excellent agreement with the experimental one are obtained. Thanks to a thorough interpretation of the shake-up states responsible for the main satellite peaks and through comparison with the O K spectrum of CO, we can highlight the clear signature of the two non-equivalent carbon oxygen bonds in the oxygen ssDCH CO dication.
我们最近开发了一种计算单中心双核孔（ssDCH 或 K）光谱的方法 [A. Ferté, , , 2020, , 4359]。我们将该方法称为 NOTA+CIPSI。在本文中，此方法应用于 CO 分子的 O K 光谱，我们以此为例详细讨论其收敛特性。使用这种方法，获得了与实验光谱非常吻合的理论光谱。通过对导致主要卫星峰的振激态进行深入解释，并与 CO 的 O K 光谱进行比较，我们可以突出显示氧 ssDCH CO 二价阳离子中两个不等价碳氧键的清晰特征。
