Multiconfiguration SCF electric field gradients in (NO)2 and its singly charged ions

Theoretical study of 14N quadrupole coupling constants in some NO-containing complexes: N2O3 and FNO

“…Concerning the 2 P state of NO, very good agreement between the theoretical [2] and experimental [44] Table 5.…”

“…In both cases, the EFG values undergo large changes on going from the isolated subunits to the complexes, and testify to a large degree of electron redistribution in the course of complex formation. This nature of chemical bonding is quite different from (NO) 2 [42,2], exhibiting only little electron rearrangement on dimer formation from the radical NO. Though the theoretical 14 N quadrupole coupling constants in such electronically complicated systems do not comply with the experimental values to full satisfaction, our calculations clearly endorse the assignment of coupling constants to nuclear centers in N 2 O 3 , as was determined by Cox et al [1].…”

“…lying in the y-axis, can be resolved into two C 2v symmetry components transforming as axes x and z. The mean values of the EFG components at the nitrogen nucleus in NO for both degenerate (real) P states, displayed at the bottom of Table 3, can be used to express the quadrupole coupling in standard terms eQq N 0 and eQq N 2 , if need be [42,2]. Figs.…”

“…In our previous work [2] an investigation of the electric field gradients (EFGs) at nitrogen nuclei in the nitric oxide dimer (NO) 2 and its singly charged ions at the complete-active-space self-consistent field (CASSCF) level was carried out. The theoretical 14 N quadrupole coupling constant in (NO) 2 was determined and changes in the electric field gradients due to the complex formation from NO subunits [3] were used to interpret the character of bonding in the dimers.…”

Axial Asymmetry of the Charge- and Spin-Density Distributions in Π States. Molecular Quadrupole Moments and Hyperfine Coupling Constants of CH, NH, OH, CF, LiO, NO, and FO

“…Thus, other traceless second-rank P ij = T ii , q ii propertiesamenable to experiments and free of rotational averaginghave to be considered which provide direct evidence about the difference in CDD/SDD symmetries in Σ and Π states. According to the literature on NO and OH (X 2 Π), for example, two dozen theoretical papers , studied one or several of the P ii ( T ii , q ii , Θ ii ) properties but only 10 reported both P ∥ and δ P ⊥ . Experimentally, the { c = 3 T ∥ /2, d = δ T ⊥ } hfcc’s indicate axially asymmetric SDDs, e.g., in MHz, {−59, 113} for 14 NO and {221, −429} for 17 OH.…”