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• W2024484771 endingPage "1310" @default.
• W2024484771 startingPage "1304" @default.
• W2024484771 abstract "Multilocal minima on the potential energy surface (PES) of the electronic ground state (X1Σ+) 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." @default.
• W2024484771 created "2016-06-24" @default.
• W2024484771 creator A5055029237 @default.
• W2024484771 creator A5063917609 @default.
• W2024484771 date "2000-01-25" @default.
• W2024484771 modified "2023-09-25" @default.
• W2024484771 title "Electronic Structure Study of the N₂O Isomers Using Post-Hartree−Fock and Density Functional Theory Calculations" @default.
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• W2024484771 doi "https://doi.org/10.1021/jp9930088" @default.
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