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Electronic Structure Study of the N2O Isomers Using Post-Hartree−Fock and Density Functional Theory Calculations

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    Electronic Structure Study of the N2O Isomers Using Post-Hartree−Fock and Density Functional Theory Calculations
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    School of Chemistry, The University of Melbourne, Victoria 3010, Australia
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2000, 104, 6, 1304–1310
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    https://doi.org/10.1021/jp9930088
    Published January 25, 2000
    Copyright © 2000 American Chemical Society
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    Abstract

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    Multilocal minima on the potential energy surface (PES) of the electronic ground state (X 1Σ+) of the N2O molecule are predicted by various ab initio methods. The calculations confirm that the global minimum of the molecule possesses an N−N−O linear structure with C∞v symmetry, as experiment and other theoretical calculations have recognized. The present calculations also predict other local minima on the energy surface:  a less stable cyclic isomer with a C2v symmetry and a least stable linear N−O−N isomer with a D∞h symmetry. The electronic structures of the local minima indicate that the energy of the system increases if the N−N bond of the molecule becomes weak (the cyclic C2v case) or breaks (the linear D∞h case). The electronic structure and stabilities of the local minima of the N2O molecule are also discussed and analyzed using DFT calculations and wave functions, and a qualitative valence bond representation for the C∞v → C2v → D∞h isomerization is provided.

    Copyright © 2000 American Chemical Society

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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2000, 104, 6, 1304–1310
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp9930088
    Published January 25, 2000
    Copyright © 2000 American Chemical Society
    Request reuse permissions

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