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Correlated n1,3S states for coulomb three-body systems

Authors

  • L. U. Ancarani,

    1. Laboratoire de Physique Moléculaire et des Collisions, Université Paul Verlaine-Metz, 57078 Metz, France
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  • K. V. Rodriguez,

    1. Departamento de Física, Universidad Nacional del Sur and Consejo Nacional de Investigaciones Científicas y Técnicas, 8000 Bahía Blanca, Buenos Aires, Argentina
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  • G. Gasaneo

    Corresponding author
    1. Departamento de Física, Universidad Nacional del Sur and Consejo Nacional de Investigaciones Científicas y Técnicas, 8000 Bahía Blanca, Buenos Aires, Argentina
    • Departamento de Física, Universidad Nacional del Sur and Consejo Nacional de Investigaciones Científicas y Técnicas, 8000 Bahía Blanca, Buenos Aires, Argentina
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Abstract

n1,3S (n = 1 − 4) states for atomic three-body systems are studied with the Angular Correlated Configuration Interaction method. A recently proposed angularly correlated basis set is used to construct, simultaneously and with a single diagonalization, ground and excited states wave functions which: (i) satisfy exactly Kato cusp conditions at the two-body coalescence points; (ii) involve only linear parameters; (iii) show a fast convergency rate for the energy; and (iv) form an orthogonal set. The efficiency of the method is illustrated by the study a variety of three-body atomic systems [mmath imagemmath imagemmath image] with two negatively charged light particles, with diverse masses mmath image and mmath image, and a heavy positively charged nucleus mmath image. The calculated ground 11S and excited n1,3S (n = 2 − 4) state energies are compared with those given in the literature, when available. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

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