Making use of the molecular closed-orbit theory and a new model potential for the Rydberg molecule,we have calculated the recurrence spectra of He+2 molecular ion in a magnetic field for different quantum defects.The Fourier transform spectra of He+2 molecular ion may be used to perform a direct comparison between peaks in the spectra and the scaled action values of closed orbits of the excited electron in external fields.We find that the spectral modulations can be analysed in terms of the scattering of the excited electron on the molecular core.Unlike the case of the Rydberg atom where the elastic scattering is predominant,modulations produced by inelastic scattering are also vital to the photoabsorption spectrum of the Rydberg molecule.Our results are in good agreement with the quantum results,which suggests that our method is correct.
This paper calculates the potential energy curves (PECs) of the ground state (X 1 Σ + ) and excited state (A 1 Σ + ) of ScN molecule by multireference configuration interaction method. The correct character of the PECs has been gripped while they had been improperly reported in the literature. Based on the PECs, the spectroscopic parameters and vibrational energy levels are determined, and compared with experimental data and other theoretical works available at the present.
Quasi-classical trajectory(QCT) calculations have been carried out to study the generalized polarization dependent differentialcross sections(PDDCSs) for the reactions H + LiH^+(v = 0,j = 0)→H_2 + Li^+ and H^+ + LiH(v = 0,j = 0)→H_2^+ + Li occurring onthe two lowest-lying electronic states of the LiH_2^+ system,using the ab initio potential energy surfaces(PESs) of Martinazzo et al.[3].Four PDDCSs,i.e.,(2π/σ)(dσ_(00)/dω_t),(2π/σ)(dσ_(20)/dω_t),(2π/σ)(dσ_(22+)/dω_t),(2π/σ)(dσ_(21-)/dω_t) have been discuss...
