https://doi.org/10.1140/epjd/e2011-10555-0
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 afrolov@uwo.ca
Received:
30
September
2010
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
