Analysis of the effect of spin-orbit coupling on the electronic structure and excitation spectrum of the Bi 2 2- anion in (K-crypt) 2Bi 2 on the basis of relativistic electronic structure calculations

Journal of Physical Chemistry A

Volumn 109, Issue 8, 2005, Pages 1675-1683

  Dai, Dadi ^a   Whangbo, Myung Hwan ^a   Ugrinov, Angel ^b   Sevov, Slavi C ^b   Wang, Fan ^c,f   Li, Lemin ^c   Villesuzanne, Antoine ^d   Alekseyev, Aleksey B ^e   Liebermann, Heinz Peter ^e   Buenker, Robert J ^e  

^a NORTH CAROLINA STATE UNIVERSITY   (United States)

^b UNIVERSITY OF NOTRE DAME   (United States)

^c PEKING UNIVERSITY   (China)

^d INST CHIM MATIERE COND BORDEAUX   (France)

^e UNIVERSITY OF WUPPERTAL   (Germany)

^f UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC EXCITATIONS; MOLECULAR ORBITAL (MO); SPIN-ORBIT COUPLING; TRANSITION MOMENTS;

BISMUTH; ELECTRIC EXCITATION; ELECTRONIC STRUCTURE; ELECTRONS; GROUND STATE; MAGNETIC SUSCEPTIBILITY; PARAMAGNETIC RESONANCE; PARAMAGNETISM; SQUIDS; ULTRAVIOLET SPECTROSCOPY;

NEGATIVE IONS;

EID: 20044367802     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp044675q     Document Type: Article

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45. 2- were carried out by employing the SAMOA (Structure and Molecular Orbital Analyzer) program package (Dai, D.; Ren, J.; Liang, W.; Whangbo, M.-H., http://chvamw.chem.ncsu.edu/, 2002). Our calculations used the Bi-Bi bond length of 3 Å and the double-ζ Slater type Orbitals for the Bi 6p orbitals (Clementi, E.; Roetti, C., Atomic Data Nuclear Data Tables 1974, 14, 177). To be consistent with our discussion based solely on the Bi 6p orbitals, the Bi 6s orbitals were omitted from our calculations. However, the inclusion of these orbitals does not change our conclusion.
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