Abstract
AbstractDensity Functional Theory (DFT) studies on the ground states (2A′2) of NO3 radical and on die ground state (1A′;1) and the first triplet state (3E″) of NO3+ cation provide an unambiguous prediction about their geometrical structure: the ground states of both NO3 radical and NO3+ cation have D3h symmetry and the geometrical configuration of me first triplet state 3E″ of NO3+ cation has C2v symmetry. It is shown that as for as the ionization energy calculations on NO3 radical are concerned, the results are only slightly different, no mater that gradient corrections of the exchange‐correlation energy are included during self‐consistent iterations or they are included as perturbations after the self‐consistent iterations.
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