Elastic scattering of low-energy electrons by tetrahydrofuran

Abstract

We present the results of ab initio calculations for elastic electron scattering by tetrahydrofuran (THF) using the complex Kohn variational method. We carried out fixed-nuclei calculations at the equilibrium geometry of the target molecule for incident electron energies up to 20 eV. The calculated momentum transfer cross sections clearly reveal the presence of broad shape resonance behaviour in the 8–10 eV energy range, in agreement with recent experiments. The calculated differential cross sections at 20 eV, which include the effects of the long-range electron–dipole interaction, are also found to be in agreement with the most recent experimental findings.

Absolute angle-differential elastic and vibrational excitation cross sections for electron collisions with tetrahydrofuran

“…The present results are in qualitative agreement with the ab initio calculation of Trevisan et al [18] who reported a ∼3 eV wide resonant band at 8.6 eV in their momentum transfer cross section, which was shown to be the result of two overlapping shape resonances of A 1 and B 2 symmetry, respectively. The two resonances were found to have very different sensitivities to target relaxation so that it is possible that their real energies are more separated than the calculation indicates and correspond to the two bands observed in figure 7.…”

“…The remaining differences are presumably due, in part, to the fact that the resonances are generally calculated at higher energies than observed (section 3.2). Thus the (resonant) shallow wavy structures calculated by Trevisan et al [18] between 50…”

“…Interestingly, a shoulder around 3 eV appears in the momentum-transfer cross section of Trevisan et al [18], although it was not explicitly interpreted as a shape resonance in the accompanying text.…”

Dynamical (e,2e) studies of tetrahydrofurfuryl alcohol

“…Thus, largely due to the biological significance of deoxyribose, a number of studies have been undertaken to investigate electron interactions with the deoxyribose analogue molecules: tetrahydrofuran (THF), tetrahydrofurfuryl alcohol (THFA), and 3-hydroxytetrahydrofuran (3HTHF). These include measurements of elastic DCSs for THF, [11][12][13][14] THFA, 15 and 3HTHF. 16,17 Total cross sections for electron and positron scattering from THF, [18][19][20] 3HTHF, 21 and THFA (Refs.…”

Interaction of low-energy electrons with the purine bases, nucleosides, and nucleotides of DNA

“…Condensedphase experiments on thymidine and a single-strand oligonucleotide have demonstrated that slow electrons do indeed break the C-O phosphate-sugar bonds as well as the C-N base-sugar bonds, [60][61][62] and C-O bond breaking was also found in gas-phase DA to a model phosphodiester. 63 A few electron-collision studies, experimental and theoretical, have looked at the individual backbone constituents, i.e., ribose or deoxyribose and a phosphate group, [64][65][66][67][68][69] and others have also been made of electron collisions with backbone analogs such as tetrahydrofuran, 29,65,[68][69][70][71][72][73][74][75][76][77][78][79] tetrahydrofurfuryl alcohol, 71,72,80,81 fructose, 79 and dibutyl phosphate. 63 However, the only electron collision measurements involving nucleosides that we are aware of are the study by Zheng et al of thymine desorption from condensed-phase deoxythymidine 60 mentioned earlier, and the gas-phase studies by Abdoul-Carime et al 82 and by Denifl et al 83 of DA to deoxythymidine and 5-bromouridine, respectively.…”