标题： 水溶液中铁氰化物中的化学键：实验与理论X射线光谱研究 显示英文标题

标题： Chemical Bonding in Aqueous Ferrocyanide: Experimental and Theoretical X-ray Spectroscopic Study

摘要： 共振非弹性X射线散射(RIXS)和X射线吸收(XA)实验在铁的L边和氮的K边上进行，并与高水平的第一性原理限制活性空间自洽场(RASSCF)计算相结合，以系统研究水溶液中亚铁氰化钾化学键的本质。 原子和位点特异性的RIXS激发允许直接观察配体到金属（铁L边）和金属到配体（氮K边）的电荷转移带，从而证明了强{\sigma }-捐赠和{\pi }-反馈捐赠。 通过比较溶液中未占据和占据分子轨道相关的实验和模拟光谱来识别这些效应。 显示英文摘要

摘要： Resonant inelastic X-ray scattering (RIXS) and X-ray absorption (XA) experiments at the iron L- and nitrogen K-edge are combined with high-level first principles restricted active space self-consistent field (RASSCF) calculations for a systematic investigation of the nature of the chemical bond in potassium ferrocyanide in aqueous solution. The atom- and site-specific RIXS excitations allow for direct observation of ligand-to-metal (Fe L-edge) and metal-to-ligand (N K-edge) charge transfer bands and thereby evidence for strong {\sigma}-donation and {\pi}-back-donation. The effects are identified by comparing experimental and simulated spectra related to both the unoccupied and occupied molecular orbitals in solution.