W Zrafi et al 2006 J. Phys. B: At. Mol. Opt. Phys. 39 3815 doi:10.1088/0953-4075/39/18/011
W Zrafi1, B Oujia1 and F X Gadea2
Show affiliationsFor nearly all states dissociating below the ionic limit, we perform an adiabatic and diabatic study for 1Σ+ and 3Σ+ electronic states dissociating into Cs (6s, 6p, 5d, 7s, 7p, 6d, 8s and 4f) + H (1s). Furthermore, we present the adiabatic results for the 1–5 1,3Π and 1–3 1,3Δ states. The calculations rely on an ab initio pseudopotential, semi-empirical operator core-valence correlation and full valence CI approaches, combined to an efficient diabatization procedure. For the low-lying states, our spectroscopic constants and vibrational level spacing are in very good agreement with the available experimental data. Diabatic potentials and dipole moments are analysed, revealing the strong imprint of the ionic state in the 1Σ+ adiabatic states. The H electron affinity correction was accounted for by the use of the efficient diabatization method. This leads to a better agreement with the available experimental data. Experimental suggestions are also given for the higher excited states based on their unusual behaviour.
33.15.Mt Rotation, vibration, and vibration-rotation constants
31.15.A- Ab initio calculations
33.15.Ry Ionization potentials, electron affinities, molecular core binding energy
31.15.bu Semi-empirical and empirical calculations (differential overlap, Hückel, PPP methods, etc.)
Issue 18 (28 September 2006)
Received 23 May 2006, in final form 23 July 2006
Published 4 September 2006
A Corrigendum for this article has been published in 2006 J. Phys. B: At. Mol. Opt. Phys. 39 4341
W Zrafi et al 2006 J. Phys. B: At. Mol. Opt. Phys. 39 3815
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