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Ab initio characterization of several states of nitroxylium (NO 3 + ). Comparison of fragmentation energies of nitroxylium, nitroxyl (NO 3 ), and nitrate
Author(s) -
Boehm Randall C.,
Lohr Lawrence L.
Publication year - 1991
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540120113
Subject(s) - ab initio , chemistry , electronic correlation , atomic physics , fragmentation (computing) , ground state , ab initio quantum chemistry methods , computational chemistry , molecular physics , physics , molecule , organic chemistry , computer science , operating system
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 (NO 3 + ) 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 D 3 h 1 A 1 ′ state, with the C 2 v 1 A 1 (closed Y ) state higher by 0.94 eV. The relationship between adding electrons or oxygen atoms to NO + and NO 2 +is explored, especially in relation to fragmentation energies of NO 3 ± q( q = 0 or 1). A comparison is drawn between NO 3 +and two isoelectronic species, CO 3 and C(CH 2 ) 3 , where no surprises are found.