Resonance Raman and temperature-dependent electronic absorption spectra of cavity and noncavity models of the hydrated electron

Proceedings of the National Academy of Sciences of the United States of America

Volumn 110, Issue 8, 2013, Pages 2712-2717

  Casey, Jennifer R ^a   Larsen, Ross E ^b   Schwartz, Benjamin J ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

Author keywords

Optical spectroscopy; Quantum simulation; Raman spectroscopy; Solvated electron

Indexed keywords

HALIDE;

ABSORPTION SPECTROSCOPY; ARTICLE; COMPARATIVE STUDY; ELECTRON; HYDROGEN BOND; PRIORITY JOURNAL; RAMAN SPECTROMETRY; SIMULATION; SOLVATION; TEMPERATURE DEPENDENCE;

ELECTRONS; HYDROGEN BONDING; QUANTUM THEORY; SPECTRUM ANALYSIS, RAMAN; TEMPERATURE; WATER;

EID: 84874259850     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.1219438110     Document Type: Article

References (36)

1. Kevan L (1981) Solvated electron structure in glassy matrices. Acc Chem Res 14 (5):138-145.
2. Schnitker J, Rossky PJ (1987) Quantum simulation study of the hydrated electron. J Chem Phys 86 (6):3471-3485.
3. Schnitker J, Rossky PJ (1987) An electron-water pseudopotential for condensed phase simulation. J Chem Phys 86 (6):3462-3469.
4. Wallqvist A, Martyna G, Berne BJ (1988) Behavior of the hydrated electron at different temperatures: Structure and absorption spectrum. J Phys Chem 92 (7):1721-1730.
5. Tuttle TR, Golden S (1991) Solvated electrons: What is solvated? J Phys Chem 95 (15):5725-5736.
6. Tauber MJ, Mathies RA (2001) Fluorescence and resonance Raman spectra of the aqueous solvated electron. J Phys Chem A 105 (49):10952-10960.
7. Turi L, Gaigeot MP, Levy N, Borgis D (2001) Analytical investigations of an electron-water pseudopotential. 1. Exact calculation on a model system. J Chem Phys 114 (18):7805-7815.
8. Tauber MJ, Mathies RA (2002) Resonance Raman spectra and vibronic analysis of the aqueous solvated electron. Chem Phys Lett354 (5-6):518-526.
9. Turi L, Borgis D (2002) Analytical investigations of an electron-water molecule pseudopotential. 2. Development of a new pair potential and molecular dynamics simulations. J Chem Phys 117 (13):6186-6195.
10. Nicolas C, Boutin A, Levy B, Borgis D (2003) Molecular simulation of a hydrated electron at different thermodynamic state points. J Chem Phys 118 (21):9689-9696.
11. Tauber MJ, Mathies RA (2003) Structure of the aqueous solvated electron from resonance Raman spectroscopy: Lessons from isotopic mixtures. J Am Chem Soc 125 (5):1394-1402.
12. Bartels DM, Takahashi K, Cline JA, Marin TW, Jonah CD (2005) Pulse radiolysis of supercritical water. 3. Spectrum and thermodynamics of the hydrated electron. J Phys Chem A 109 (7):1299-1307.
13. Du Y, Price E, Bartels DM (2007) Solvated electron spectrum in supercooled water and ice. Chem Phys Lett438 (4-6):234-237.
14. Larsen RE, Glover WJ, Schwartz BJ (2010) Does the hydrated electron occupy a cavity? Science 329 (5987):65-69.
15. Larsen RE, Glover WJ, Schwartz BJ (2009) Comment on "An electron-water pseudo-potential for condensed phase simulation." J Chem Phys 131 (3):037101.
16. Schnitker J, Rossky PJ (1988) The hydrated electron: Quantum simulation of structure, spectroscopy, and dynamics. J Chem Phys 92 (15):4277-4285.
17. Jacobson LD, Herbert JM (2010) A one-electron model for the aqueous electron that includes many-body polarization: Bulk equilibrium structure, vertical electron binding energy, and optical absorption spectrum. J Chem Phys 133 (15):154506.
18. Boero M, Parrinello M, Terakura K, Ikeshoji T, Liew CC (2003) First-principles molecular-dynamics simulations of a hydrated electron in normal and supercritical water. Phys Rev Lett 90 (22):226403.
19. Neumark DM (2008) Spectroscopy and dynamics of excess electrons in clusters. Mol Phys 106 (16-18):2183-2197.
20. Turi L, Madarász A (2011) Comment on "Does the hydrated electron occupy a cavity?" Science 331 (6023):1387c.
21. Jacobson LD, Herbert JM (2011) Comment on "Does the hydrated electron occupy a cavity?" Science 331 (6023):1387d.
22. Herbert JM, Jacobson LD (2011) Structure of the aqueous electron: Assessment of one-electron pseudopotential models in comparison to experimental data and time-dependent density functional theory. J Phys Chem A 115 (50):14470-14483.
23. Larsen RE, Glover WJ, Schwartz BJ (2011) Response to comments on "Does the hydrated electron occupy a cavity?" Science 331 (6023):1387e.
24. Uhlig F, Marsalek O, Jungwirth P (2012) Unraveling the complex nature of the hydrated electron. J Phys Chem Lett 3 (20):3071-3075.
25. Toukan K, Rahman A (1985) Molecular-dynamics study of atomic motions in water. Phys Rev B Condens Matter 31 (5):2643-2648.
26. Smith JD, Saykally RJ, Geissler PL (2007) The effects of dissolved halide anions on hydrogen bonding in liquid water. J Am Chem Soc 129 (45):13847-13856.
27. Perera PN, Browder B, Ben-Amotz D (2009) Perturbations of water by alkali halide ions measured using multivariate Raman curve resolution. J Phys Chem B 113 (7):1805-1809.
28. Andersen HC, Chandler D, Weeks JD (1976) Roles of repulsive and attractive forces in liquids: The equilibrium theory of classical fluids. Adv Chem Phys 34:105-156.
29. Jou FY, Freeman GR (1979) Temperature and isotope effects on the shape of the optical absorption spectrum of solvated electrons in water. J Phys Chem 83 (18):2383-2387.
30. Mizuno M, Tahara T (2001) Novel resonance Raman enhancement of local structure around solvated electrons in water. J Phys Chem A 105 (39):8823-8826.
31. Corcelli S-A, Lawrence C-P, Skinner J-L (2004) Combined electronic structure/molecular dynamics approach for ultrafast infrared spectroscopy of dilute HOD in liquid H2O and D2O. J Chem Phys 120 (17):8107-8117.
32. Corcelli SA, Skinner JL (2005) Infrared and Raman line shapes of dilute HOD in liquid H2O and D2O from 10 to 90 degrees C. J Phys Chem A 109 (28):6154-6165.
33. Auer B, Kumar R, Schmidt JR, Skinner JL (2007) Hydrogen bonding and Raman, IR, and 2D-IR spectroscopy of dilute HOD in liquid D2O. Proc Natl Acad Sci USA 104 (36):14215-14220.
34. Robertson WH, Johnson MA (2003) Molecular aspects of halide ion hydration: The cluster approach. Annu Rev Phys Chem 54:173-213.
35. Thompson WH, Hynes JT (2000) Frequency shifts in the hydrogen-bonded OH stretch in halide-water clusters. The importance of charge transfer. J Am Chem Soc 122 (26):6278-6286.
36. Wu DY, et al. (2008) Theoretical study of binding interactions and vibrational Raman spectra of water in hydrogen-bonded anionic complexes: (H2O) n-(n = 2 and 3), H2O.. X-(X = F, Cl, Br, and I), and H2O..M-(M = Cu, Ag, and Au). J Phys Chem A 112 (6):1313-1321.