Dimers of the major components of the atmosphere: Realistic potential energy surfaces and quantum mechanical prediction of spectral features

Literature Information

Publication Date 2001-08-30
DOI 10.1039/B106672M
Impact Factor 3.676
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Abstract

Accurate potential energy surfaces for the N2–N2 and N2–O2 dimers have been obtained from the analysis of scattering experiments from our laboratory, and of available second vi rial coefficient data. A harmonic expansion functional form describes the geometries of the dimers and accounts for the relative contributions to the intermolecular interaction from components of different nature. Together with the previously obtained singlet, triplet and quintet O2–O2 surfaces, where the role of spin–spin coupling was also considered, the new surfaces allow the full characterization of structure and internal dynamics of the clusters, whose bound states and eigenfunctions are obtained by exact quantum mechanics. Besides the information on the nature of the bond, these results can be of use in modelling the role of dimers in air. The calculated rotovibrational levels also provide a guidance for the analysis of spectra, thus establishing the ground for atmospheric monitorings.

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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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