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Theoretical study of the 1,3Σ+ states of the NaH molecule in the adiabatic and diabatic representations

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Journal of Russian Laser Research Aims and scope

Abstract

Adiabatic and diabatic study for all the states dissociating below the ionic limit [i.e., Na (3s, 3p, 4s, 3d, 4p, 5s, 4d, and 4f) + H (1s)] in 1Σ+ and 3Σ+ symmetries are presented. Adiabatic results are also reported for 1,3Π and 1,3Δ symmetries. Pseudo-potential, operatorial core-valence correlation, and full valence CI approaches combined with an efficient diabatization procedure are used in these ab initio calculations. Our vibrational-level spacings and spectroscopic constants are in good agreement with the available experimental data for the low-lying states. Diabatic potentials and dipole moments are analyzed, revealing the strong imprint of the ionic state in the 1Σ+ adiabatic states. The hydrogen electron affinity correction was taken into account 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 behavior.

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  1. College of Science Physics and Astronomy Department, King Saud University, PO Box 2455, Riyadh, 11451, Saudi Arabia

    Neji Khelifi

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  1. Neji Khelifi
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Correspondence to Neji Khelifi.

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Khelifi, N. Theoretical study of the 1,3Σ+ states of the NaH molecule in the adiabatic and diabatic representations. J Russ Laser Res 29, 274–287 (2008). https://doi.org/10.1007/s10946-008-9017-2

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  • DOI: https://doi.org/10.1007/s10946-008-9017-2

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