ISSN:
1434-6079
Keywords:
36.40
;
31.20
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract Potential curves for the ground (2Σ u + ) and the three lowest excited states of the Xe 2 + dimer ion (2Π g ,2Π u ,2Σ g + ) have been calculated using pseudopotentials in MRD-CI (multi-reference single anddouble excitationconfigurationinteraction) calculations. Spin-orbit interaction — leading to the six states 1.(1/2) u , 1.(3/2) g , 1.(3/2) u , 1.(1/2) g , 2.(1/2) u , 2.(1/2) g — has been taken into account using a semiempirical technique [1]. Subsequently, starting with a relaxed Xe 2 + ion in its ground state, the potential energy surface for the system Xe-Xe 2 + was studied. We found that the collinear approach of the Xe atom leads to the most stable geometry. This is a linear symmetric molecule with bond lengths of 6.38 bohr. In the bestT-shaped structure, the Xe atom is 7.83 bohr away from the midpoint of the Xe 2 + (r=6.1 bohr) dimer. The calculated binding energy of 0.25 eV for the equilibrium structure of the Xe 3 + molecule (i.e. the linear symmetric geometry), is in very good agreement with experimental results of 0.27 ± 0.02 eV [2].
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01437010
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