Interaction of low-energy electrons with radiosensitizers

Abstract

We provide an experimentalist’s perspective on the present state-of-the-art in the studies of low-energy electron interactions with common radiosensitizers, including compounds used in combined chemo-radiation therapy and their model systems....

Selected Configuration Interaction for Resonances

“…The discrepancy in the resonance position is consistent with the typical errors of EOM-CCSD for excitation energies of bound states. 71 We also find milder first-order corrections with CAP-exFCI [the resonance position changes by −0.013 (6) eV and the width changes by −0.09 (2) eV] than with CAP-EOM-EA-CCSD (resonance position changes by 0.084 eV and width by −0.162 eV). This in turn deteriorates the favorable comparison observed for the zeroth-order results.…”

“…This in turn deteriorates the favorable comparison observed for the zeroth-order results. The first-order CAP-EOM-EA-CCSD resonance position becomes even more overestimated, by 0.136 (6) eV, whereas the width now appears underestimated by −0.05(1) eV, with respect to first-order CAP-exFCI. The findings for CO − are overall similar to those discussed for N 2 − .…”

“…CAP-EOM-EA-CCSD compares more favorably with CAP-exFCI in their zeroth-order versions [resonance positions and width slightly overestimated by 0.028 (8) and 0.039 (3) eV] than their first-order counterparts [resonance positions and width underestimated by −0.058(3) and −0.111( 5) eV]. Similarly, the first-order correction has a less pronounced effect on the resonance position obtained with CAP-exFCI [−0.025 (6) eV] than with CAP-EOM-EA-CCSD (−0.107 eV).…”

“…Temporary anions play important roles in various fields of chemistry and physics. To name a few, they are involved in the DNA damage induced by ionizing radiation, 4,5 in the bioactivity of some classes of radiosensitizers, 6 in the chemistry of the interstellar medium, 7 and in different technologies for nanofabrication. 8,9 Other types of resonances include multiply charged anions, core-excited, core-ionized, and superexcited states, and Stark resonances (formed by exposing a molecule to a strong electric field).…”