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Correlated n 1,3 S states for coulomb three‐body systems
Author(s) -
Ancarani L. U.,
Rodriguez K. V.,
Gasaneo G.
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22938
Subject(s) - excited state , atomic physics , coulomb , ground state , basis set , physics , wave function , chemistry , quantum mechanics , molecule , electron
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 1 −m 2 −m 3 z 3 + ] with two negatively charged light particles, with diverse masses m 1 −and m 2 − , and a heavy positively charged nucleus m 3 z 3 + . 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