Correlated n1,3 S states for the Coulomb three-body systems

L. U. ANCARANI; K. V. RODRIGUEZ; 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 with two negatively charged light particles, with diverse masses m1 and m2, and a heavy positively charged nucleus m3. The calculated ground and S excited states are compared with those given in the literature, when available.