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We have studied soft X-ray photoabsorption in the doubly deprotonated gas-phase oligonucleotide [dTGGGGT-2H]. The dominating decay mechanism of the X-ray induced inner shell vacancy was found to be Auger decay with detachment of at least three electrons, leading to charge reversal of the anionic precursor and the formation of positively charged photofragment ions. The same process is observed in heavy ion (12 MeV C) collisions with [dTGGGGT-2H] where inner shell vacancies are generated as well, but with smaller probability.
View Article and Find Full Text PDFX-ray Photoionization Cross Section Spectra of Water and Ammonia Bonded on Polycyclic Aromatic Hydrocarbons: A Quantum Mechanical Interpretation to the Absorption Spectra on Graphene.
J Phys Chem A
April 2020
Instituto de Química, Universidade Federal do Rio de Janeiro, UFRJ, Avenue Athos da Silveira Ramos, 149, Rio de Janeiro - RJ 21941-909, Brazil.
A theoretical study of the K-shell total photoabsorption and photoionization cross section spectra of water and ammonia bonded to benzene (CH) and the polycyclic aromatic hydrocarbons (PAHs) naphthalene (CH), coronene (CH) and circumcoronene (CH) by van der Waals (vdW) forces is presented. The discretized electronic pseudospectra at the oxygen and nitrogen K-edges, covering the discrete and the continuum spectral regions, were obtained at the time-dependent density functional theory (TDDFT) level with dispersion correction. An analytic continuation procedure based on the Padé approximants was used in order to obtain the K-shell cross sections of the structures at the discrete and the continuum regions of the spectra.
View Article and Find Full Text PDFMolecular inner-shell photoabsorption/photoionization cross sections at core-valence-separated coupled cluster level: Theory and examples.
J Chem Phys
June 2019
DTU Chemistry, Technical University of Denmark, Kemitorvet, Building 207, DK-2800 Kongens Lyngby, Denmark.
Oxygen, nitrogen, and carbon K-shell photoabsorption and photoionization cross sections have been calculated within core-valence-separated coupled cluster (CC) linear response theory for a number of molecular systems, namely, water, ammonia, ethylene, carbon dioxide, acetaldehyde, furan, and pyrrole. The cross sections below and above the K-edge core ionization thresholds were obtained, on the same footing, from L basis set calculations of the discrete electronic pseudospectrum yielded by an asymmetric-Lanczos-based formulation of CC linear response theory at the CC singles and doubles (CCSD) and CC singles and approximate doubles (CC2) levels. An analytic continuation procedure for both discrete and continuum cross sections as well as a Stieltjes imaging procedure for the photoionization cross section were applied and the results critically compared.
View Article and Find Full Text PDFEnhancement of DNA double-strand break induction and cell killing by K-shell absorption of phosphorus in human cell lines.
Int J Radiat Biol
November 2016
c Photon Factory , Institute of Material Structure Sciences, High Energy Accelerator Research Organization (KEK) , Tsukuba , Ibaraki.
Purpose: To investigate an enhancement of DNA double-strand break (DSB) induction and cell killing effect by K-shell ionization of phosphorus atoms and Auger electrons on human cell lines.
Materials And Methods: Induction of DSB, DNA damage responses, cell cycle distributions, and cell killing effects were investigated after exposures of the cells with monochromatic synchrotron radiation soft X-rays of 2153 and 2147 eV, which were the resonance peak and off peak, respectively, of the K-shell photoabsorption of phosphorus.
Results: Higher biological effects in the cells irradiated with soft X-rays at 2153 eV than at 2147 eV were observed in (i) the efficiency of 53BP1/γ-H2AX co-localized foci formation per dose and residual number of foci, (ii) prolonged phosphorylation levels of DSB repair and/or cell cycle checkpoint related proteins and G2 arrest, (iii) the cell killing effects at the 10% survival level of normal human fibroblasts, HeLa cells, and human glioblastoma M059K cells (1.
K-shell photoabsorption edge of strongly coupled matter driven by laser-converted radiation.
Phys Rev Lett
October 2013
Research Center of Laser Fusion, China Academy of Engineering Physics, P. O. Box 919-986, Mianyang 621900, People's Republic of China.
The first observation of the K-shell photoabsorption edge of strongly coupled matter with an ion-ion coupling parameter of about 65 generated by intense x-ray radiation-driven shocks is reported. The soft x-ray radiation generated by laser interaction with a "dog bone" high-Z hohlraum is used to ablate two thick CH layers, which cover a KCl sample, to create symmetrical inward shocks. While the two shocks impact at the central KCl sample, a highly compressed KCl is obtained with a density of 3-5 times solid density and a temperature of about 2-4 eV.
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