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Communication: Transient anion states of phenol…(H2
= 1, 2) complexes: Search for microsolvation signatures
5. E. M. de Oliveira, M. A. P. Lima, M. H. F. Bettega, S. d’A. Sanchez, R. F. da Costa, and M. T. do N. Varella, J. Chem. Phys. 132, 204301 (2010).
17. CRC Handbook of Chemistry and Physics, 79th ed., edited by D. R. Lide (CRC, Boca Raton, 1998).
23. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
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We report on the shape resonance spectra of phenol-water clusters, as obtained from elastic electron scattering calculations. Our results, along with virtual orbital analysis, indicate that the well-known indirect mechanism for hydrogen elimination in the gas phase is significantly impacted on by microsolvation, due to the competition between vibronic couplings on the solute and solvent molecules. This fact suggests how relevant the solvation effects could be for the electron-driven damage of biomolecules and the biomass delignification [E. M. de Oliveira et al., Phys. Rev. A 86, 020701(R) (2012)]. We also discuss microsolvation signatures in the differential cross sections that could help to identify the solvated complexes and access the composition of gaseous admixtures of these species.
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