Ab initio study of spectroscopic properties of RgCl (Rg=He, Ne, Ar, Kr) and their anions
Title:
Ab initio study of spectroscopic properties of RgCl (Rg=He, Ne, Ar, Kr) and their anions
Author:
Bera, Narayan Chandra Das, Abhijit Kumar
Appeared in:
Molecular physics
Paging:
Volume 105 (2007) nr. 10 pages 1433-1439
Year:
2007-05
Contents:
Spectroscopic properties of HeCl, NeCl, ArCl, KrCl and their anions HeCl-, NeCl-, ArCl- and KrCl- in their ground state have been studied in detail using ab initio MP2, CCSD and CCSD(T) methods. These neutral molecules and their anions are weakly bound and their spectroscopic constants have been estimated using a method developed recently for calculating the spectroscopic constants of weakly bound molecule in Lennard-Jones potential. The net attractive force and the distance at which the net attractive force is greatest, have been calculated to get the physical picture. Most of the spectroscopic constants are first predicted. The calculated equilibrium bond length, dissociation energy and harmonic frequency agree very well with the experimental and theoretical values wherever available.
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