USE OF NONLOCAL L-DEPENDENT PSEUDOPOTENTIALS IN THE CALCULATION OF THE POTENTIAL ENERGIES FOR THE BA-RARE GAS SYSTEMS

Authors
CZUCHAJ E REBENTROST F STOLL H PREUSS H
Citation
E. Czuchaj et al., USE OF NONLOCAL L-DEPENDENT PSEUDOPOTENTIALS IN THE CALCULATION OF THE POTENTIAL ENERGIES FOR THE BA-RARE GAS SYSTEMS, Chemical physics, 177(1), 1993, pp. 107-117
Citations number
28
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics → ACNP
ISSN journal
03010104
Volume
177
Issue
1
Year of publication
1993
Pages
107 - 117
Database
ISI
SICI code
0301-0104(1993)177:1<107:UONLPI>2.0.ZU;2-Y
Abstract
Non-local l-dependent pseudopotentials are used in the CI(SD) calculat ion of the potential energies and dipole transition moments for the Ba -rare gas pairs. The adiabatic potential curves for the ground state a nd the excited singlet states correlated with the (6s5d)1D and (6s6p)1 P barium terms are calculated without fitting to any experimental data concerning the systems investigated. The effect of spin-orbit couplin g has not been considered.