Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster model

Literature Information

Publication Date 2004-10-04
DOI 10.1039/B407231F
Impact Factor 3.676
Authors

Andrzej Sobolewski


View Original

Abstract

Vibrational frequencies and resonance Raman (RR) intensities associated with the s → p transition of the unpaired electron in H3O and H3O(H2O)3m clusters have been calculated using ab initio electronic-structure methods and density functional theory. It is found that the simulated spectra converge with increasing cluster size towards the RR spectrum of the solvated electron in water measured recently by Mizuno and Tahara [M. Mizuno and T. Tahara, J. Phys. Chem. A, 2001, 105, 8823] and Tauber and Mathies [M. Tauber and R. Mathies, J. Phys. Chem. A, 2001, 105, 10952]. The results suggest that hydronium–water clusters are useful finite-size model systems for the rationalization of the spectroscopic properties of the solvated electron in liquid water.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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