ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
Ab initio calculations have been performed at the self-consistent field (HF) level, and its perturbative extensions up to fourth-order (MPn), for several electronic states of nitroxylium (NO3+) as well as for a large number of reference species. Geometries are optimized at the HF/DZ and HF/DZP levels (double zeta and double zeta plus polarization bases). The ground state is found to be the D3h 1A1′ state, with the C2v 1A1 (closed Y) state higher by 0.94 eV. The relationship between adding electrons or oxygen atoms to NO+ and NO2+ is explored, especially in relation to fragmentation energies of NO3±q (q = 0 or 1). A comparison is drawn between NO3+ and two isoelectronic species, CO3 and C(CH2)3, where no surprises are found.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540120113
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