Double and triple ionization of isocyanic acid

TL;DR

This study measures and analyzes the double and triple ionization spectra of isocyanic acid using advanced experimental techniques and theoretical calculations, revealing ionization energies, spectral features, and dissociation pathways.

Contribution

It provides new experimental ionization spectra and theoretical insights into the ionization processes of isocyanic acid, including energies and dissociation channels.

Findings

Vertical double ionization energy: 32.8 eV

Vertical triple ionization energy: 65 eV

Core-valence spectra resemble valence photoelectron spectrum

Abstract

Double and triple ionization spectra of isocyanic acid have been measured using multi-electron and ion coincidence techniques combined with synchrotron radiation and compared with high-level theoretical calculations. Vertical double ionization at an energy of 32.8+/-0.3 eV forms the 3A'' ground state in which the HNCO2+ ion is long-lived. The vertical triple ionization energy is determined as 65+/-1 eV. The core-valence double ionization spectra resemble the valence photoelectron spectrum in form, and their main features can be understood on the basis of a simple and rather widely applicable Coulomb model based on the characteristics of the molecular orbitals from which electrons are removed. Characteristics of the most important dissociation channels are examined and discussed.