Outer Valence Photoionization and Autoionization of Formaldehyde

J Phys Chem A. 2022 Aug 25;126(33):5559-5564. doi: 10.1021/acs.jpca.2c04207. Epub 2022 Aug 11.

Abstract

We investigate photoionization from the ground electronic state of the formaldehyde molecule. Both partial cross sections and asymmetry parameters leading to the X2B2, A2B1, C2B2, and D2A1 states of H2CO+ ions are studied in the photon region of 10-90 eV using a multichannel R-matrix method, which uses the configuration interaction (CI) to describe electronic correlation. We check the sensitivity of the results to change descriptions of the continuum, the different partial waves, and the active spaces in the theoretical model. And we obtain the convergent result of the present calculations. Extensive resonance structures near the ionization threshold are observed for the first time. Our predicted total cross sections and asymmetry parameters differ from these obtained by previous theoretical approaches, all of which neglected correlation effects. The present results were found to agree reasonably well with the available experimental results, suggesting the reliability of our calculations.