Quantifying solvated electrons' delocalizationShow full item record
Title | Quantifying solvated electrons' delocalization |
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Author | Janesko, Benjamin G.; Scalmani, Giovanni; Frisch, Michael J. |
Date | 2015-05-21 |
Abstract | Delocalized, solvated electrons are a topic of much recent interest. We apply the electron delocalization range EDR([r (vector)];u) (J. Chem. Phys., 2014, 141, 144104) to quantify the extent to which a solvated electron at point [r with combining right harpoon above [r (vector)] in a calculated wavefunction delocalizes over distance u. Calculations on electrons in one-dimensional model cavities illustrate fundamental properties of the EDR. Mean-field calculations on hydrated electrons (H2O)n- show that the density-matrix-based EDR reproduces existing molecular-orbital-based measures of delocalization. Correlated calculations on hydrated electrons and electrons in lithium-ammonia clusters illustrates how electron correlation tends to move surface- and cavity-bound electrons onto the cluster or cavity surface. Applications to multiple solvated electrons in lithium-ammonia clusters provide a novel perspective on the interplay of delocalization and strong correlation central to lithium-ammonia solutions' concentration-dependent insulator-to-metal transition. The results motivate continued application of the EDR to simulations of delocalized electrons. |
Link | https://doi.org/10.1039/C5CP01967B
https://repository.tcu.edu/handle/116099117/11221 https://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP01967B |
Department | Chemistry and Biochemistry |
Subject | Density functional theory
consistent basis sets convergent basis sets water-cluster anions excess electrons hydrated electron ab-initio detachment energies symmetry-breaking Hartree-Fock |
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