Photoelectron spectrum and breakdown diagram of ethanolamine: conformers, excited states, and thermochemistry.

Advanced theoretical methodologies and photoelectron photoion coincidence spectroscopy were used to investigate the photoionization of ethanolamine in the 8-18 eV energy range. We identified the low-lying cation conformers and the excited cation electronic states after vertical excitation from the most stable neutral conformer computationally. The TPES is composed of broad, structureless bands because of unfavorable Franck-Condon factors for origin transitions upon ionization, populating the D-D cationic states from the most stable neutral conformer, g'Gg'.

Doubly ionized OCS bond rearrangement upon fragmentation - experiment and theory.

The dissociation of OCS ions formed by photoionization of the neutral molecule at 40.81 eV is examined using threefold and fourfold electron-ion coincidence spectroscopy combined with high level quantum chemical calculations on isomeric structures and their potential energy surfaces. The dominant dissociation channel of [OCS] is charge separation forming CO + S ion pairs, found here to be formed with low intensity at a lower-energy onset and with a correspondingly smaller kinetic energy release than in the more intense higher energy channel previously reported.

Abiotic molecular oxygen production-Ionic pathway from sulfur dioxide.

Molecular oxygen, O, is vital to life on Earth and possibly also on exoplanets. Although the biogenic processes leading to its accumulation in Earth's atmosphere are well understood, its abiotic origin is still not fully established. Here, we report combined experimental and theoretical evidence for electronic state-selective production of O from SO, a chemical constituent of many planetary atmospheres and one that played an important part on Earth in the Great Oxidation Event.

State selective fragmentation of doubly ionized sulphur dioxide.

Using multi-electron-ion coincidence measurements combined with high level calculations, we show that double ionisation of SO at 40.81 eV can be state selective. It leads to high energy products, in good yield, via a newly identified mechanism, which is likely to apply widely to multiple ionisation by almost all impact processes.

In silico design of a new Zn-triazole based metal-organic framework for CO and HO adsorption.

In search for future good adsorbents for CO capture, a nitrogen-rich triazole-type Metal-Organic Framework (MOF) is proposed based on the rational design and theoretical molecular simulations. The structure of the proposed MOF, named Zinc Triazolate based Framework (ZTF), is obtained by replacing the amine-organic linker of MAF-66 by a triazole, and its structural parameters are deduced. We used grand-canonical Monte Carlo (GCMC) simulations based on generic classical force fields to correctly predict the adsorption isotherms of CO and HO.