Literature DB >> 20608656

Polarization-bound quasi-continuum states are responsible for the "blue tail" in the optical absorption spectrum of the aqueous electron.

Leif D Jacobson1, John M Herbert.   

Abstract

The electronic absorption spectrum of the aqueous electron in bulk water has been simulated using long-range-corrected time-dependent density functional theory as well as mixed quantum/classical molecular dynamics based on a one-electron model in which electron-water polarization is treated self-consistently. Both methodologies suggest that the high-energy Lorentzian tail that is observed experimentally arises mostly from delocalized bound-state excitations of the electron rather than bound-to-continuum excitations, as is usually assumed. Excited states in the blue tail are bound only by polarization of the solvent electron density. These findings have potentially important ramifications for understanding electron localization in polar condensed media as well as biological radiation damage arising from dissociative electron attachment.

Entities:  

Year:  2010        PMID: 20608656     DOI: 10.1021/ja1042484

Source DB:  PubMed          Journal:  J Am Chem Soc        ISSN: 0002-7863            Impact factor:   15.419


  10 in total

1.  A Simple ab Initio Model for the Hydrated Electron That Matches Experiment.

Authors:  Anil Kumar; Jonathan A Walker; David M Bartels; Michael D Sevilla
Journal:  J Phys Chem A       Date:  2015-08-27       Impact factor: 2.781

2.  Prediction of the lowest charge-transfer excited-state energy at the donor-acceptor interface in a condensed phase using ground-state DFT calculations with generalized Kohn-Sham functionals.

Authors:  Shaohui Zheng; Mengyue Xiao; Yongping Tian; Xue Chen
Journal:  J Mol Model       Date:  2017-07-22       Impact factor: 1.810

3.  Where Is the Electronic Oscillator Strength? Mapping Oscillator Strength across Molecular Absorption Spectra.

Authors:  Lianjun Zheng; Nicholas F Polizzi; Adarsh R Dave; Agostino Migliore; David N Beratan
Journal:  J Phys Chem A       Date:  2016-03-15       Impact factor: 2.781

4.  Dynamics of the Bulk Hydrated Electron from Many-Body Wave-Function Theory.

Authors:  Jan Wilhelm; Joost VandeVondele; Vladimir V Rybkin
Journal:  Angew Chem Int Ed Engl       Date:  2019-02-18       Impact factor: 15.336

5.  Shallow and deep trap states of solvated electrons in methanol and their formation, electronic excitation, and relaxation dynamics.

Authors:  Jinggang Lan; Yo-Ichi Yamamoto; Toshinori Suzuki; Vladimir V Rybkin
Journal:  Chem Sci       Date:  2022-03-11       Impact factor: 9.825

6.  Photooxidation of the Phenolate Anion is Accelerated at the Water/Air Interface.

Authors:  Caleb J C Jordan; Eleanor A Lowe; Jan R R Verlet
Journal:  J Am Chem Soc       Date:  2022-07-28       Impact factor: 16.383

7.  Temperature Dependent Properties of the Aqueous Electron.

Authors:  Jinggang Lan; Vladimir V Rybkin; Alfredo Pasquarello
Journal:  Angew Chem Int Ed Engl       Date:  2022-08-08       Impact factor: 16.823

8.  Electron affinity of liquid water.

Authors:  Alex P Gaiduk; Tuan Anh Pham; Marco Govoni; Francesco Paesani; Giulia Galli
Journal:  Nat Commun       Date:  2018-01-16       Impact factor: 14.919

9.  Probing the Structural Evolution of the Hydrated Electron in Water Cluster Anions (H2O)n-, n ≤ 200, by Electronic Absorption Spectroscopy.

Authors:  Andreas Herburger; Erik Barwa; Milan Ončák; Jakob Heller; Christian van der Linde; Daniel M Neumark; Martin K Beyer
Journal:  J Am Chem Soc       Date:  2019-10-29       Impact factor: 15.419

10.  Designing Potential Donor Materials Based on DRCN5T with Halogen Substitutions: A DFT/TDDFT Study.

Authors:  Yunjie Xiang; Jie Zhang; Shaohui Zheng
Journal:  Int J Mol Sci       Date:  2021-12-16       Impact factor: 5.923

  10 in total

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