Ab initio calculations (LCAO–MO–SCF) are performed on a series of valence levels of the molecules CH and NH+. Correlation energies are estimated semiempirically from corresponding atomic data. Close agreement with experiment is found for known states for a series of molecular properties such as equilibrium internuclear distances, vibration frequencies, term values, and dissociation energies. A low-lying Σ4− state in CH is calculated to lie 7500 cm−1 above the X 2Π state. No observable quartet transition could be found for CH, while for NH+ a Π4−Σ4− transition should occur in the region of 1000 Å. Other qualitative differences in the observed spectra of the two molecules are discussed. Finally a value of D00(NH+) = 3.4 eV is calculated.
Ab initio calculations are performed on a serie of valence states of LiO. The calculations are carried out according to the LCAO-MO-SCF scheme with a basis set sufficiently large so as to furnish energies very close to the corresponding Hartree-Fock limits. Correlation energies are calculated semi-empirically using corresponding atomic data. The results are in good agreement with available experimental data concerning the equilibrium internuclear distance and vibration frequency of the ground state. A217-ZE+ electronic transition is predicted to lie in the infra-red region of the spectrum at about 1750 cm-'.
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