Protons solvated in noble-gas matrices: Interaction with nitrogen

文献信息

发布日期 2006-04-28
DOI 10.1039/B603822K
影响因子 3.676
作者

Antti Lignell, Leonid Khriachtchev, Hanna Lignell, Markku Räsänen


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摘要

The interaction of a (NgHNg)+ cation (Ng = Ar and Kr) with a nitrogen molecule is studied. The structure, energetics, and vibrational properties of these complexed systems are computationally studied at the MP2/6-311++G(2d,2p) level of theory. The computations reveal two stable structures, linear and T-shaped configurations, with BSSE corrected interaction energies of the order of −1000 cm−1. The (NgHNg)+⋯N2 complexes are characterized experimentally by IR absorption spectroscopy in solid Ar and Kr matrices. The spectra show that only one complex structure is present, as evidenced by the single nitrogen-induced ν3 band. According to the computational results, the linear structure is more probable in the experiments. However, our results show that the one-to-one complex at the present computational level does not accurately agree with the matrix-isolation experiments, the differences originating possibly from the influence of the surrounding matrix. Based on the current data, the mechanism of cation decay in noble-gas matrices is discussed. The observed similar decay of (NgHNg)+ and its N2 complex indicates that the solvated proton is unable to tunnel and is therefore immobile in noble-gas matrices. The observations for the cation decay are consistent with the electron neutralization mechanism.

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来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 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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