A combining rule calculation of the ground-state van der Waals potentials of the magnesium rare-gas complexes. (18th April 2017)

• Record Type: Journal Article
• Authors: Saidi, Samah; Alharzali, Nissrin; Berriche, Hamid
• Is Part Of: Molecular physics. Volume 115:Number 8(2017)
• Page Start: 931
• Page End: 941
• Publication Date: 2017-04-18
• Subjects: Combining rule calculations -- Mg rare-gas dimers -- spectroscopic constants -- reduced potential; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2017.1292368
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: The potential energy curves and spectroscopic constants of the ground-state of the Mg–Rg (Rg = He, Ne, Ar, Kr, and Xe) van der Waals complexes are generated by the Tang–Toennies potential model and a set of derived combining rules. The parameters of the model are calculated from the potentials of the homonuclear magnesium and rare-gas dimers. The predicted spectroscopic constants are comparable to other available theoretical and experimental results, except in the case of Mg–He, we note that there are large differences between various determinations. Moreover, in order to reveal relati ve differences between species more obviously we calculated the reduced potential of these five systems. The curves are clumped closely together, but at intermediate range the Mg–He reduced potential is clearly very different from the others. Abstract :