Dynamical (e,2e) investigations of tetrahydrofuran and tetrahydrofurfuryl alcohol as DNA analogues

A dynamical (e,2e) investigation of the structurally related cyclic ethers tetrahydrofuran, tetrahydropyran, and 1,4-dioxane

“…The selected kinematics for our TDCS study now correspond to those below the bound Bethe-Ridge, and match those employed in our earlier study on THF. 15 Specifically, the magnitude of the momentum transfer, |K| = 0.45 a.u., is much less than the momentum of the ejected electron, | p b | = 1.21 a.u. As such, a substantial linear momentum contribution to the outgoing electrons must arise from the internal momentum of the particles within the target.…”

“…Note that the corresponding details of our calculations on THF can be found elsewhere. 15 U E is the exchange potential of Furness-McCarthy (corrected for sign errors), 26 which approximates the effect of the continuum electron exchanging with the passive bound electrons in the molecule, and U CP is the correlation-polarization potential of Perdew and Zunger 27 (see also Padial and Norcross 28 ).…”

“…The full details of this averaging approach have been described elsewhere. 15 Information regarding the ionization of the cyclic ethers has been obtained by ultraviolet photoelectron spectroscopy (PES), [36][37][38] Penning ionization electron spectroscopy (PIES), 36 and electron momentum spectroscopy. 33,39 In all the species under consideration, the HOMO is well separated from the other orbitals.…”

“…In this paper, we therefore supplement the existing data for electron-impact dynamical ionization of THF [12][13][14][15] with the first dynamical (e,2e) measurements for THP and 1,4-dioxane. Specifically, we present triple differential cross section (TDCS) measurements for the ionization of the highest occupied molecular orbital (HOMO) for each of these species.…”

“…In this vein, we have recently extended some of our earlier studies on individual biomolecules [8][9][10][11][12][13][14] to chemically similar compounds in an attempt to further understand the role of structure and kinematics on the dynamics of electron-impact ionization. 15 Building on that work, we present a dynamical (e,2e) investigation to compare the electron-impact ionization process across a series of cyclic ethers: tetrahydrofuran (THF, C 4 H 8 O), tetrahydropyran (THP, C 5 H 10 O), and 1,4-dioxane (C 4 H 8 O 2 ). These species are shown schematically in Fig.…”