JSA Vol.11 No.2 Pages 53-57 Structural Analysis of (AXA')+ Ion in Gas Phase by ab initio MO Calculations
Wataru Motozaki, Kazunaka Endo, Nora Martinez a and Kimio Isaa

Department of Chemistry, Kanazawa University, Kakuma Kanazawa 920-1192 Japan,
aDepartment of Natural Science Education, Faculty of Education and Regional Studies, Fukui University Bunkyo 3-9-1, Fukui 910-8507 Japan

(Received:May 16, 2003 ; Accepted: March 31, 2004)

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Abstract
A stable triple ion, (AXA')+ [A, A'= alkali metal atoms; X = halogen atom] was identified by fast atom bombardment (FAB) mass spectrometry (MS). It is interesting for scientists in secondary ionization mass spectrometry (SIMS) and MS to determine whether the structure of the ion (AXA')+ in vacuum is linear or triangle. We will, then, examine the existence and structure of the triple (NaClK)+ and (NaBrK)+ ions from the stabilization energies using ab initio Hartree-Fock MO calculations with 6-311G* bases. We suggest from the calculations that the linear structure of the ions is more stable, and the triangle is also stable, since stabilization energies of both linear and triangle structures for (NaClK)+ and (NaBrK)+ ions were obtained as (-692.8, -688.5) and (-669.2, -664.2) kJ/mol, respectively.

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