Correlated n 1,3S States for Coulomb Three-Body Systems

L. U. ANCARANI, K. V. RODRIGUEZ AND G. GASANEO

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

JOHN WILEY & SONS INC

Lugar: New York; Año: 2011 vol. 111 p. 4255 - 4265

0020-7608

n1,3 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 [m1^− m2^− m3^Z3] with two negatively charged light particles, with diverse masses m1 and m2 , and a heavy positively charged nucleus m33 . The calculated ground 11 S and excited n1,3 S (n = 2 − 4) state energies are compared with those given in the literature, when available.