ALL-ELECTRON DIRAC-FOCK-ROOTHAAN CALCULATIONS FOR THE ELECTRONIC-STRUCTURES OF THE GDF2 MOLECULE

Authors
TATEWAKI H MATSUOKA O
Citation
H. Tatewaki et O. Matsuoka, ALL-ELECTRON DIRAC-FOCK-ROOTHAAN CALCULATIONS FOR THE ELECTRONIC-STRUCTURES OF THE GDF2 MOLECULE, Chemical physics letters, 283(3-4), 1998, pp. 161-166
Citations number
16
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
283
Issue
3-4
Year of publication
1998
Pages
161 - 166
Database
ISI
SICI code
0009-2614(1998)283:3-4<161:ADCFTE>2.0.ZU;2-7
Abstract
The linear GdF2 molecule is studied using all-electron Dirac-Fock-Root haan calculations. The molecule is ionic, having electronic configurat ion close to .8))Gd2+(4f(7.0)5d(0.6)6s(0.8))F-(2s(2.0)2p(5.8)). Excite d states and positively and negatively ionized states are also calcula ted. All are described in terms of excitations or ionizations of the G d2+ ion. (C) 1998 Elsevier Science B.V.