Supplementary information for: "Dissociative electron attachment and electronic excitation in Fe(CO)(5)"

Geometry of Fe(CO)5 (xyz coordinates); Excited states: Spin and dipole allowed transitions; Spin allowed, dipole forbidden transitions; Singlet-triplet transitions.The supplementary information for: Allan, M., Lacko, M., Papp, P., Matejcik, S., Zlatar, M., Fabrikant, I. I., Kocisek, J.,& Fedor, J. (2018). Dissociative electron attachment and electronic excitation in Fe(CO)(5). Physical Chemistry Chemical Physics, Royal Soc Chemistry, Cambridge., 20(17), 11692-11701. [https://doi.org/10.1039/c8cp01387j]The published version of the article: [https://cer.ihtm.bg.ac.rs/handle/123456789/2312]The peer-reviewed version of the article: [http://cer.ihtm.bg.ac.rs/handle/123456789/2659

Effects of the environment on the uracil molecule ionization induced by 12C4+ ion beam

In this study the fragmentation of isolated uracil molecules, uracil clusters and hydrated uracil clusters induced by 12 C 4+ ions at 36 keV energy has been investigated. The mass spectra obtained by a TOF mass spectrometer are analyzed and compared to each other in order to see how the environment affects the fragmentation dynamics. The main differences between the mass spectra are highlighted and possible fragmentation pathways are proposed

Roadmap on dynamics of molecules and clusters in the gas phase

This roadmap article highlights recent advances, challenges and future prospects in studies of the dynamics of molecules and clusters in the gas phase. It comprises nineteen contributions by scientists with leading expertise in complementary experimental and theoretical techniques to probe the dynamics on timescales spanning twenty order of magnitudes, from attoseconds to minutes and beyond, and for systems ranging in complexity from the smallest (diatomic) molecules to clusters and nanoparticles. Combining some of these techniques opens up new avenues to unravel hitherto unexplored reaction pathways and mechanisms, and to establish their significance in, e.g. radiotherapy and radiation damage on the nanoscale, astrophysics, astrochemistry and atmospheric science

Low-energy electron interaction with nitroimidazole-based radiosensitisers under isolated and hydrated conditions

International audienc

Ionic Chemistry of Tetravinylsilane Cation (TVS+) Formed by Electron Impact: Theory and Experiment

International audienc

Dissociative electron attachment and electronic excitation in Fe(CO)(5)

In a combined experimental and theoretical study we characterize dissociative electron attachment (DEA) to, and electronically excited states of, Fe(CO)(5). Both are relevant for electron-induced degradation of Fe(CO)(5). The strongest DEA channel is cleavage of one metal-ligand bond that leads to production of Fe(CO)(4)(-). High-resolution spectra of Fe(CO)(4)(-) reveal fine structures at the onset of vibrational excitation channels. Effective range R-matrix theory successfully reproduces these structures as well as the dramatic rise of the cross section at very low energies and reveals that virtual state scattering dominates low-energy DEA in Fe(CO)(5) and that intramolecular vibrational redistribution (IVR) Ways an essential role. The virtual state hypothesis receives further experimental support from the rapid rise of the elastic cross section at very low energies and intense threshold peaks in vibrational excitation cross sections. The IVR hypothesis is confirmed by our measurements of kinetic energy distributions of the fragment ions, which are narrow (similar to 0.06 eV) and peak at low energies (similar to 0.025 eV), indicating substantial vibrational excitation in the Fe(CO)4(-) fragment. Rapid IVR is also revealed by the yield of thermal electrons, observed in two-dimensional (2D) electron energy loss spectroscopy. We further measured mass-resolved DEA spectra at higher energies, up to 12 eV, and compared the bands observed there to resonances revealed by the spectra of vibrational excitation cross sections. Dipole-allowed and dipole/spin forbidden electronic transitions in Fe(CO)(5)-relevant for neutral dissociation by electron impact-are probed using electron energy loss spectroscopy and time-dependent density functional theory calculations. Very good agreement between theory and experiment is obtained, permitting assignment of the observed bands.The peer-reviewed version of the article: [http://cer.ihtm.bg.ac.rs/handle/123456789/2659]Supplementary information: [https://cer.ihtm.bg.ac.rs/handle/123456789/4532

Low-energy electron scattering from radiosensitizers: Associative vs. dissociative attachment

International audienc