scholarly journals Erratum: Ab initio relativistic effective potentials with spin–orbit operators. IV. Cs through Rn [J. Chem. Phys. 93, 6654 (1990)]

1994 ◽  
Vol 101 (11) ◽  
pp. 10198-10198 ◽  
Author(s):  
R. B. Ross ◽  
J. M. Powers ◽  
T. Atashroo ◽  
W. C. Ermler ◽  
L. A. LaJohn ◽  
...  
Keyword(s):  
Ab Initio ◽  
Chem Phys ◽  
Spin Orbit ◽  
Effective Potentials

Ab initio relativistic effective potentials with spin‐orbit operators. I. Li through Ar

1985 ◽  
Vol 82 (6) ◽  
pp. 2664-2671 ◽  
Author(s):  
Luis Fernandez Pacios ◽  
P. A. Christiansen
Keyword(s):  
Ab Initio ◽  
Spin Orbit ◽  
Effective Potentials

Ab initio relativistic effective potentials with spin–orbit operators. V. Ce through Lu

1994 ◽  
Vol 100 (11) ◽  
pp. 8145-8155 ◽  
Author(s):  
Richard B. Ross ◽  
Sanjukta Gayen ◽  
Walter C. Ermler
Keyword(s):  
Ab Initio ◽  
Spin Orbit ◽  
Effective Potentials

Ab initio relativistic effective potentials with spin-orbit operators. VI. Fr through Pu

1991 ◽  
Vol 40 (6) ◽  
pp. 829-846 ◽  
Author(s):  
W. C. Ermler ◽  
R. B. Ross ◽  
P. A. Christiansen
Keyword(s):  
Ab Initio ◽  
Spin Orbit ◽  
Effective Potentials

scholarly journals SCCS−radical: Renner-Teller effect and spin-orbit coupling in the X 2Πu electronic state

2019 ◽  
Vol 84 (8) ◽  
pp. 801-817 ◽  
Author(s):  
Stanka Jerosimic ◽  
Marko Mitic ◽  
Milan Milovanovic
Keyword(s):  
Ab Initio ◽  
Electronic State ◽  
Ground State ◽  
Combined Treatment ◽  
Chem Phys ◽  
Teller Effect ◽  
Spin Orbit ◽  
Orbit Splitting ◽  
Spin Orbit Splitting ◽  
Spin Orbit Interactions

SCCS- was detected by laser-induced fluorescence spectroscopy in 2003 (M. Nakajima, Y. Yoneda, Y. Sumiyoshi, T. Nagata, Y. Endo, J. Chem. Phys. 119 (2003) 7805) and its spectrum was analyzed and the results presented together with ab initio calculations data. Symmetrical stretching vibrations were assigned in both the ground X 2?u and the first excited A 2?g electronic states, but no data about spin?orbit splitting and bending vibrational modes were given. In the present work, the vibronic levels in the ground electronic state of SCCS- were calculated by means of a model developed by Peric and coworkers for the treatment of the Renner?Teller effect in any-atomic linear species in its variational form (M. Mitic, R. Rankovic, M. Milovanovic, S. Jerosimic, M. Peric, Chem. Phys. 464 (2016) 55) using the ab initio multireference configuration interaction calculations for obtaining potential energy curves in the Born?Oppenheimer approximation. Additionally, the spin?orbit splitting in the ground state was investigated taking into account the interaction with the first excited state, and the energies obtained from combined treatment of vibronic and spin?orbit interactions in the ground state are reported. Finally, based on the present results, several assignments of unidentified bands reported by Nakajima et al. are proposed.

Ab initio relativistic effective potentials with spin‐orbit operators. II. K through Kr

1986 ◽  
Vol 84 (12) ◽  
pp. 6840-6853 ◽  
Author(s):  
M. M. Hurley ◽  
Luis Fernandez Pacios ◽  
P. A. Christiansen ◽  
R. B. Ross ◽  
W. C. Ermler
Keyword(s):  
Ab Initio ◽  
Spin Orbit ◽  
Effective Potentials
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