Abinitio treatment of (H2O)2- and (H2O)6-

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DOI 10.1039/A904354C
Impact Factor 3.676
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Abstract

MP2 level investigations of (H2O)6- are reported which have been carried out to assign its vertical electron detachment (VDE) spectrum. Extended basis sets including a floating center are employed which yield an accuracy of a few 0.01 eV for the VDE of (H2O)2- and (H2O)3- used as test cases. Results for (H2O)6- differ considerably from previous treatments and lead to a new assignment of the VDE spectrum. It also turns out that (H2O)6- is probably adiabatically unstable since total energies are marginally higher than for the ground state of the neutral species in the most stable geometries.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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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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