An “electrons-in-molecule’' model for atom–atom representation of atom–molecule potentials, with application to the Ar–B2(X3Σg-) complex

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发布日期
DOI 10.1039/A904158C
影响因子 3.676
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摘要

A flexible model for generating the anisotropic atom–atom form of an atom–diatom potential is developed and used to fit the high-level abinitio PES (potential energy surface) of the ground state Ar–B2 Van der Waals complex. The system is found to have only a well for the T-shaped geometry as a consequence of the sp-hybridisation of B within B2. Comparison of the complex with similar Ar–X2 species studied at the same level of theory exhibits some particular features of the boron system, originating from its electronic structure and interpreted in terms of the Ar–B interactions. A proper combination of the empirically adjusted potentials for isolated ArB and of the calculated effective atom–atom potentials acting in Ar–B2 is employed to produce the “real’' PES of the complex, used to predict its microwave spectrum.

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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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