Supplementary material for "Probing the photoabsorption features and electronic levels of propylene oxide: an experimental and theoretical study"

Read full text
Authors: Mônica Campos Santos Mendes, João Francisco Favinha Ameixa, Rodrigo Rodrigues, Sequeira Diogo, Nykola C. Jones, Søren Vrønning Hoffmann, Alessandra Souza Barbosa, Filipe Ferreira da Silva
Cited by: 0

Abstract

Photoabsorption cross section for propylene oxide in the 6.0–10.8 eV range are included as obtained experimentally and by theoretical approximation. Experimental spectrum Vertical approximation based in the TDDFT/CAMB3LYP/aug-cc-pVQZ calculation Ground state frequencies (in cm‐1) of propylene oxide and propylene oxide cation Calculated vertical excitation energies (in eV) and oscillator strengths (f0) obtained at TDDFT/CAMB3LYP/aug-cc-pVQZ, TDDFT/CAMB3LYP/aug-cc-pVTZ, TDDFT/B3LYP/aug-cc-pVTZ levels of theory.

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
7 January 2026