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

✍ Scribed by L. U. Ancarani; K. V. Rodriguez; G. Gasaneo

• Book ID: 104577100
• Publisher: John Wiley and Sons
• Year: 2011
• Tongue: English
• Weight: 151 KB
• Volume: 111
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.22938

✦ Synopsis

Abstract

n^1,3^S (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 [m m m] with two negatively charged light particles, with diverse masses m and m, and a heavy positively charged nucleus m. The calculated ground 1^1^S and excited n^1,3^S (n = 2 − 4) state energies are compared with those given in the literature, when available. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011