TY - JOUR
T1 - Spin-orbit effects on RuO4 and OsO4
AU - Arratia-Pérez, Ramiro
N1 - Funding Information:
This work has been supportedb y FONDECYT (Grants Nos. 90/0800 and 92/0604). I wish to ex-pressm y appreciationt o ProfessorP ekkaP yykkij for sendingm e the manuscriptp rior to publication and for stimulating and enjoyable e-mail correspondence. I thank ProfessorR .K. Pomeroy for pointing out the interestingb ehaviorof theset etraoxides.
PY - 1993/2/26
Y1 - 1993/2/26
N2 - Dirac molecular orbital calculations on both molecules indicate that spin-orbit coupling splits the 2t2 and 3t2 MOs into the 2e″⊕2u′ (2e″ > 2u′) and 4u′⊕3e″ (4u′ > 3e″) relativistic counterparts, due to the small metal contents of the nd 3 2 and nd 5 2 spinors, and of the (n+1)p 3 2 and (n+1)p 1 2 spinors, respectively. The unusual broad band E could be assigned to ionizations arising from a group of relativistic orbitals (3q, 2e3 and 2q) with significant nd 5 2 and nd 3 2 metal contents. The calculated spin-orbit and valence bandwidth values are in good agreement with resolved PES data.
AB - Dirac molecular orbital calculations on both molecules indicate that spin-orbit coupling splits the 2t2 and 3t2 MOs into the 2e″⊕2u′ (2e″ > 2u′) and 4u′⊕3e″ (4u′ > 3e″) relativistic counterparts, due to the small metal contents of the nd 3 2 and nd 5 2 spinors, and of the (n+1)p 3 2 and (n+1)p 1 2 spinors, respectively. The unusual broad band E could be assigned to ionizations arising from a group of relativistic orbitals (3q, 2e3 and 2q) with significant nd 5 2 and nd 3 2 metal contents. The calculated spin-orbit and valence bandwidth values are in good agreement with resolved PES data.
UR - http://www.scopus.com/inward/record.url?scp=4243625794&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(93)85590-K
DO - 10.1016/0009-2614(93)85590-K
M3 - Article
AN - SCOPUS:4243625794
SN - 0009-2614
VL - 203
SP - 409
EP - 414
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4
ER -