A comparative icMRCI study of some NO+, NO and NO− electronic ground state properties

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

“…The CASSCF/icMRCI (RCCSD(T)) method yields the geometry for NO (cf. [3]) and NO 2 in very good agreement with measured quantities. For example, adopting three core orbitals and using the ccpVTZ basis set in the application to NO 2 , one obtains: R(NO) = 1.1999 (1.1991) Å, \(ONO) = 134.02 (134.20)°, which compares well with the experimental equilibrium structure [40]:…”

“…5 (cf. [3]). Concomitantly, the bond length of the nitrosyl group in FNO lies in between the equilibrium internuclear separations of NO (1.1508 Å) and NO + (1.0632 Å) [41].…”

“…d NO at experimental equilibrium internuclear separation (1.1508 Å [41] in y-axis orientation), aCV5Z stands for a modified aug-cc-pCV5Z basis set extended by two diffuse functions per atom, cf. [3]. e NO geometry preserved from N 2 O 3 (R(NO) = 1.142 Å, the molecular axis diverted from the y-axis by 15.1°), adapted to the Cartesian system fixed in space, cf.…”

“…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. From the theoretical point of view, NO ( 2 P) is an interesting subunit inside complexes, because perturbation due to complex formation is lifting degeneracy, leading to closely spaced energy levels at weak interaction of subunits and, therefore, requiring highly demanding computations.…”

The HITRAN 2004 molecular spectroscopic database

“…The data are based on a fit to rotational data [455] as well as ro-vibrational data [452,456] . The dipole moment of 0.380 D is from a quantum-chemical calculation [457] .…”