Compact and accurate variational wave functions of three-electron atomic systems constructed from semi-exponential radial basis functions
Department of Chemistry
University of Western Ontario, London, Ontario, N6H 5B7, Canada
Corresponding author: a firstname.lastname@example.org
Revised: 3 January 2011
Published online: 25 February 2011
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 atom (only one spin function = - was used in these calculations). This variational energy is very close to the exact ground state energy of the 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, Società Italiana di Fisica, Springer-Verlag, 2011