Moitra Torsha, Madsen Diana, Christiansen Ove, Coriani Sonia
DTU Chemistry-Department of Chemistry, Technical University of Denmark, Kemitorvet Bldg. 207, DK-2800 Kongens Lyngby, Denmark.
Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C, Denmark.
J Chem Phys. 2020 Dec 21;153(23):234111. doi: 10.1063/5.0030202.
Vibrationally resolved near-edge x-ray absorption spectra at the K-edge for a number of small molecules have been computed from anharmonic vibrational configuration interaction calculations of the Franck-Condon factors. The potential energy surfaces for ground and core-excited states were obtained at the core-valence separated CC2, CCSD, CCSDR(3), and CC3 levels of theory, employing the adaptive density-guided approach scheme to select the single points at which to perform the energy calculations. We put forward an initial attempt to include pair-mode coupling terms to describe the potential of polyatomic molecules.
通过对弗兰克-康登因子进行非谐振动组态相互作用计算，已计算出多种小分子在K边的振动分辨近边X射线吸收光谱。利用自适应密度引导方法方案选择进行能量计算的单点，在理论的芯价分离CC2、CCSD、CC3和CC3水平上获得了基态和芯激发态的势能面。我们初步尝试纳入对模式耦合项来描述多原子分子的势能。
