Symmetry Breaking in the Lowest-Lying Excited-State of CCl₄: Valence Shell Spectroscopy in the 5.0-10.8 eV Photon Energy Range.

ABSTRACT: We report absolute high-resolution vacuum ultraviolet (VUV) photoabsorption cross-sections of carbon tetrachloride (CCl₄) in the photon energy range 5.0-10.8 eV (248-115 nm). The molecular spectrum and electronic structure have been comprehensively investigated together with quantum chemical calculations, providing geometries, bond lengths, vertical excitation energies and oscillator strengths. The major electronic excitations have been assigned to valence and Rydberg transitions which are also accompanied by vibrational excitation assigned to degenerate stretching, v3't2 and degenerate deformation v4't2 modes. The rather complex nuclear dynamics along the degenerate deformation mode, v4't2, have been thoroughly investigated by Time-Dependent Density Functional Theory (TD-DFT) m

SUBMITTER: Dalagnol LVS 

PROVIDER: S-EPMC11643474 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature