Ab initio investigation of the vibronic structure in the C2H spectrum: Spin-orbit splitting of the vibronic levels

1991 ◽  
Vol 148 (1) ◽  
pp. 201-212 ◽  
Author(s):  
Miljenko Perić ◽  
Willi Reuter ◽  
Sigrid D. Peyerimhoff
Keyword(s):  
Ab Initio ◽  
Spin Orbit ◽  
Orbit Splitting ◽  
Vibronic Structure ◽  
Spin Orbit Splitting

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 study of the spin—orbit splitting of the 3Pg ground state of the selenium atom

1985 ◽  
Vol 96 (3) ◽  
pp. 371-379 ◽  
Author(s):  
Toshio Matsushita ◽  
Christel M. Marian ◽  
Rainer Klotz ◽  
Bernd A. Hess ◽  
Sigrid D. Peyerimhoff
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Selenium Atom ◽  
Spin Orbit ◽  
Ab Initio Study ◽  
Orbit Splitting ◽  
Spin Orbit Splitting

scholarly journals Spin-orbit splitting and effective masses inp-type GaAs two-dimensional hole gases

2014 ◽  
Vol 89 (8) ◽  
Author(s):  
Fabrizio Nichele ◽  
Atindra Nath Pal ◽  
Roland Winkler ◽  
Christian Gerl ◽  
Werner Wegscheider ◽  
...  
Keyword(s):  
Spin Orbit ◽  
Two Dimensional ◽  
Orbit Splitting ◽  
Effective Masses ◽  
Spin Orbit Splitting
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