| Popis: |
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 [mmm] with two negatively charged light particles, with diverse masses m and m, and a heavy positively charged nucleus m. 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 |
