caa a22 4500 445868074 CHVBK 20180317145504.0 cr unu---uuuuu 170323e20110201xx s 000 0 eng 10.1140/epjd/e2011-10555-0 doi (NATIONALLICENCE)springer-10.1140/epjd/e2011-10555-0 Frolov A. M. Department of Chemistry University of Western Ontario, London, N6H 5B7, Ontario, Canada aut Compact and accurate variational wave functions of three-electron atomic systems constructed from semi-exponential radial basis functions [Elektronische Daten] [A. M. Frolov] Abstract.: The semi-exponential basis set of radial functions [A.M. Frolov, Phys. Lett. A 374, 2361 (2010)] is used for variational computations of bound states in three-electron atomic systems. It appears that the semi-exponential basis set has a substantially greater potential for accurate variational computations of bound states in three-electron atomic systems than was originally anticipated. In particular, the 40-term Larson's wave function improved with the use of semi-exponential radial basis functions now produces the total energy -7.4780581457 a.u. for the ground 12S-state in the $^\infty{\rm Li}$ atom (only one spin function $\chi_1$ = $\alpha\beta\alpha$ - $\beta\alpha\alpha$ was used in these calculations). This variational energy is very close to the exact ground state energy of the $^\infty{\rm Li}$ atom and is substantially lower than the total energy obtained with the original Larson's 40-term wave function (-7.477944869 a.u.). EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2011 The European Physical Journal D Springer-Verlag 61/3(2011-02-01), 571-577 1434-6060 61:3<571 2011 61 10053 https://doi.org/10.1140/epjd/e2011-10555-0 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1140/epjd/e2011-10555-0 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Frolov A. M. Department of Chemistry University of Western Ontario, London, N6H 5B7, Ontario, Canada aut NATIONALLICENCE 773 0- The European Physical Journal D Springer-Verlag 61/3(2011-02-01), 571-577 1434-6060 61:3<571 2011 61 10053 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer