论文标题
振动耦合群集X射线吸收光谱来自振动构型相互作用Anharmonic Anharmonic计算
Vibrationally Resolved Coupled Cluster X-Ray Absorption Spectra from Vibrational Configuration Interaction Anharmonic Calculations
论文作者
论文摘要
从弗朗克 - 康登因子的非谐波振动构型相互作用计算中计算出了许多小分子的振动分析，用于许多小分子的近边缘X射线吸收光谱。在核心价分离的CC2，CCSD，CCSD，CCSDR（3）和CC3水平的理论水平上获得了地面和核心兴奋状态的势能表面，采用适应性密度引导的方法（ADGA）方案，以选择单个点，以执行能量计算。我们提出了最初的尝试，以包括成对模式耦合术语来描述多原子分子的潜力
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 (ADGA) 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
