Ionization Energy of Liquid Water Revisited

Perry, Conaill; Zhang, Pengju; Nunes, Fernanda Brandalise; Jordan, Inga; Conta, Aaron von; Wörner, Hans Jakob

doi:10.1021/acs.jpclett.9b03391

Cited by 45 publications

(69 citation statements)

References 34 publications

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“…For the halides, these calculations are also significantly more accurate than previous QM/MM or equilibrium PCM calculations 603 . For neat liquid water, these calculations represent the most accurate VIE to date, in line with new experiments, 611 and are also one of the most accurate VIE calculations to date for the challenging e − (aq) system 613 …”

Section: Nonequilibrium Solvationsupporting

confidence: 67%

Dielectric continuum methods for quantum chemistry

Herbert

2021

WIREs Comput Mol Sci

142

195

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This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular boundary‐element approach to the problem defined by the Poisson or Poisson–Boltzmann equation, but that moniker belies the diversity of available methods. This work reviews the current state‐of‐the art, with emphasis on theory and methods rather than applications. The basics of continuum electrostatics are described, including the nonequilibrium polarization response upon excitation or ionization of the solute. Nonelectrostatic interactions, which must be included in the model in order to obtain accurate solvation energies, are also described. Numerical techniques for implementing the equations are discussed, including linear‐scaling algorithms that can be used in classical or mixed quantum/classical biomolecular electrostatics calculations. Anisotropic models that can describe interfacial solvation are briefly described. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Molecular and Statistical Mechanics > Free Energy Methods

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Section: Nonequilibrium Solvationsupporting

confidence: 67%

Dielectric continuum methods for quantum chemistry

Herbert

2021

WIREs Comput Mol Sci

142

195

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“…However, this process slows down with each additional W ligand so that a complete return to the properties of neutral Ama by hydration is unlikely, because of the disparity in the ionization energies of Ama and Wn (IE=10.12±0.15 eV for liquid water). 91 It is instructive to compare the results of Ama + Wn with those obtained previously for microhydration of other primary amine cations, such as aromatic amines (e.g., AN, ABN) 55,69 or aliphatic amines (e.g., CH3NH2). 71 Microhydration of AN + Wn and ABN + Wn shows the same preferential cluster growth as Ama + Wn.…”

Section: Further Discussionmentioning

confidence: 94%

Microhydration of substituted diamondoid radical cations of biological relevance: infrared spectra of amantadine⁺-(H₂O)_{n = 1–3}clusters

George

Buttenberg

Förstel

et al. 2020

Phys. Chem. Chem. Phys.

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“…These properties are closely related to distinctive condensed-matter system descriptors that are of particular relevance to photoemission, such as electrical conductivity, chemical potential (µ, equivalent to E F ), electrochemical potential ( ), work function (eΦ), surface dipole, and surface (dipole) μ potential (χ d or eφ outer ). [24][25][26] We present an overview of the relations between these parameters, with a focus on the liquid water system, in Figure SI-1 of the supporting information (SI) and note that even after many years of aqueous-phase PES research, previous evaluations of liquid water's (lowest) VIE vac values 4,[27][28][29] have barely considered these condensed matter descriptors. In other words, more differential probes of the bulk and interfacial electronic structure properties of liquid water and aqueous solutions have barely been addressed in PES experiments.…”

Section: Introductionmentioning

confidence: 99%