Near-Edge X-Ray Absorption Fine Structure Analyses of the Chain Model of Solid CS₂

The S K-shell near-edge x-ray absorption fine structure spectra of solid CS₂ have been calculated by means of the multiple-scattering cluster method. The results show the existence of two kinds of absorption spectra which correspond to single-bond (C-S) and double-bond (C=S), respectively, and their superposition of the two spectra fits the experimental spectrum well. Our calculation supports the zigzag chain model of solid CS₂ with C-C distance of 3.60±0.01Å.