An Experimental and Theoretical Study of the Valence Shell Electronic Structure of Nitromethane.

ABSTRACT: Vibrationally resolved CH₃NO₂ and CD₃NO₂ photoelectron spectra and angular distribution parameters, β, have been measured in the photon energy range 20-80 eV. This allows a comprehensive investigation of conflicting literature interpretations of the two outermost photoelectron bands, complemented by high-level calculations characterizing the three O lone-pair-based orbital ionizations expected in this region. Franck-Condon simulations allow the regular vibrational progressions observed at the beginning of the first and second bands to be assigned as predominantly modes v₅ and v₆ of the D₀ and D₂ cation states, respectively. Irregular structuring observed midband in both bands is attributed

SUBMITTER: Powis I 

PROVIDER: S-EPMC12478869 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature