Mejrissi Leila, Habli Héla, Ghalla Houcine, Oujia Brahim, Gadéa Florent Xavier
Laboratoire de Physique Quantique, Faculté des Sciences de Monastir, Université de Monastir , Avenue de l'Environnement 5019, Monastir, Tunisia.
J Phys Chem A. 2013 Jul 3;117(26):5503-17. doi: 10.1021/jp4025409. Epub 2013 Jun 21.
An adiabatic study of 1-34 (1,3)Σ(+) electronic states of barium hydride ion (BaH(+)) is presented for all states dissociating below the ionic limit Ba(2+)H(-). The 1-20 (1,3)Π and 1-12 (1,3)Δ states have been also investigated. In our approach, the valence electrons of the Ba(2+) ion described by an effective core potential (ECP) and core polarization potential (CPP) with l-dependent cutoff functions have been used. The ionic molecule BaH(+) has been treated as a two-electron system, and the full valence configuration interaction (CI) is easily achieved. The spectroscopic constants Re, De, Te, ωe, ωexe, and Be are derived. In addition, vibrational level spacing and permanent and transition dipole moments are determined and analyzed. Unusual potential shapes are found and also accidental quasidegeneracy in the vibrational spacing progression for various excited states. The (1)Σ(+) states exhibit ionic charge transfer avoided crossings series which could lead to neutralization or even H(-) formation in collisions of H(+) with Ba.
