ON THE DIPOLE-MOMENT OF PBO

Citation
M. Dolg et al., ON THE DIPOLE-MOMENT OF PBO, The Journal of chemical physics, 99(5), 1993, pp. 3614-3616
Citations number
27
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
ISSN journal
00219606
Volume
99
Issue
5
Year of publication
1993
Pages
3614 - 3616
Database
ISI
SICI code
0021-9606(1993)99:5<3614:OTDOP>2.0.ZU;2-T
Abstract
Pseudopotential calculations have been performed for the dipole moment of the PbO molecule, including core-polarization and spin-orbit contr ibutions. Agreement to approximately 0.1 a.u. is achieved with accurat e relativistic all-electron calculations as well as. experimental resu lts, at the self-consistent-field and valence-correlated levels, respe ctively.