Experimental and theoretical study on the reaction Sc + NO → ScO + N

Literature Information

Publication Date 2002-01-14
DOI 10.1039/B107190D
Impact Factor 3.676
Authors

Gwang-Hi Jeung, Paul Luc, Raymond Vetter, Kyoung Hoon Kim, Yoon Sup Lee


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Abstract

The Sc + NO → ScO + N exo-ergic reaction has been studied both experimentally and theoretically. A beam-gas experiment with continuous wave (cw) laser-induced fluorescence characterization of the ScO product has been carried out to determine the rotational distribution in the X 2Σ+(ν = 0) state. It is very close to a Prior statistical distribution, indicating the probable existence of a long-lived intermediate complex. The relevant potential energy surfaces have been calculated by ab initio quantum chemical methods. Two isomers for the stable intermediate, ScNO, have been found which can be symbolized as NScO (obtuse N–Sc–O angle) and Sc[NO] (acute N–Sc–O angle). Some features of the collision mechanism are discussed, and a more accurate value for the bond energy of ScO is deduced to be 6.92 ± 0.01 eV. We also show that the harpooning model does not apply to the title reaction.

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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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