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- Title
Theoretical study with spin-orbit effects and electronic transition moment calculation of the ion NaCs<sup>+</sup>.
- Authors
Korek, M.; Badreddine, K.; Allouche, A. R.
- Abstract
A theoretical study was done of the electronic structure of the molecular ion NaCs+. The calculation is based on nonempirical pseudopotentials and parameterized [IMG]-dependent polarization potential. Gaussian basis sets were used for both atoms and spin-orbit effects were taken into account. Potential energy curves were obtained for 56 lowest electronic states for the symmetries 2∑+, 2Π, 2Δ, and Ω of the molecular ion NaCs+. The spectroscopic constants were calculated for 19 electronic states by fitting the calculated energy values to polynomials in terms of the internuclear distance r. Through the canonical functions approach the eigenvalue Ev, the rotational constant Bv and the abscissas of the turning points were calculated up to 52 vibrational levels for 6 bound states. The dipole moment were calculated in the considered range of the internuclear distance r. The comparison of the calculated values to those available in the literature shows a good agreement. PACS Nos.: 31.10.+z, 31.15.Ar, 31.50.Df, 33.15.Mt
- Subjects
PHYSICAL &; theoretical chemistry; BASIS sets (Quantum mechanics); ELECTRONIC structure; GAUSSIAN basis sets (Quantum mechanics); ATOMIC orbitals; MOLECULAR orbitals; ENERGY levels (Quantum mechanics); NUCLEAR physics; DIPOLE moments; MAGNETIC dipoles
- Publication
Canadian Journal of Physics, 2008, Vol 86, Issue 8, p1015
- ISSN
0008-4204
- Publication type
Article
- DOI
10.1139/P08-023