Photoelectron spectrum of valence anions of uracil and first-principles calculations of excess electron binding energies

2008 ◽  
Vol 129 (5) ◽  
pp. 054309 ◽  
Author(s):  
Rafał A. Bachorz ◽  
Wim Klopper ◽  
Maciej Gutowski ◽  
Xiang Li ◽  
Kit H. Bowen
Keyword(s):  
First Principles ◽  
Photoelectron Spectrum ◽  
Binding Energies ◽  
Excess Electron ◽  
First Principles Calculations ◽  
Electron Binding Energies ◽  
Electron Binding

scholarly journals Core electron binding energies of adsorbates on Cu(111) from first-principles calculations

2018 ◽  
Vol 20 (48) ◽  
pp. 30403-30411 ◽  
Author(s):  
J. Matthias Kahk ◽  
Johannes Lischner
Keyword(s):  
Binding Energy ◽  
First Principles ◽  
Binding Energies ◽  
Core Level ◽  
First Principles Calculations ◽  
Core Electron ◽  
Core Level Binding Energy ◽  
Electron Binding Energies ◽  
Electron Binding

C1s and O1s core level binding energy shifts have been calculated for various adsorbates on Cu(111) using the ΔSCF method.

Microsolvation effects on the electron binding energies of halide anions

2013 ◽  
Vol 112 (3-4) ◽  
pp. 332-339 ◽  
Author(s):  
O. Dolgounitcheva ◽  
V.G. Zakrzewski ◽  
L. Streit ◽  
J.V. Ortiz
Keyword(s):  
Binding Energies ◽  
Halide Anions ◽  
Electron Binding Energies ◽  
Electron Binding

scholarly journals Electronic Spectroscopy of Isolated DNA Polyanions

2018 ◽  
Author(s):  
Steven Daly ◽  
Massimiliano Porrini ◽  
Frédéric Rosu ◽  
Valerie Gabelica
Keyword(s):  
Gas Phase ◽  
Absorption Spectra ◽  
Ion Mobility ◽  
Photoelectron Spectroscopy ◽  
Binding Energies ◽  
Action Spectroscopy ◽  
Action Spectra ◽  
Vis Spectroscopy ◽  
Electron Binding Energies ◽  
Electron Binding

In solution, UV-vis spectroscopy is often used to investigate structural changes in biomolecules (i.e., nucleic acids), owing to changes in the environment of their chromophores (i.e., the nucleobases). Here we address whether action spectroscopy could achieve the same for gas-phase ions, while taking the advantage of additional mass spectrometry and ion mobility separation of complex mixtures. We therefore systematically studied the action spectroscopy of homo-base 6-mer DNA strands (dG6, dA6, dC6, dT6), and discuss the results in light of gas-phase structures validated by ion mobility spectrometry and infrared ion spectroscopy, and in light of electron binding energies measured by photoelectron spectroscopy, and calculated electronic photo-absorption spectra. When UV photons interact with oligonucleotide polyanions, two main actions may take place: (1) fragmentation and (2) electron detachment. The action spectra reconstructed from fragmentation follow the absorption spectra well, and result from multiple cycles of absorption and internal conversion. The action spectra reconstructed from the electron photodetachment (EPD) efficiency reveal interesting phenomena: EPD depends on the charge state in a manner depending on electron binding energies, and is particularly efficient for purines but not pyrimidines. EPD thus reflects not only absorption, but also particular relaxation pathways of the electronic excited states. As these pathways lead to photo-oxidation, their investigation on model gas-phase systems may prove useful to elucidate mechanisms of photo-oxidative damages, which are linked to mutations and cancers.

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