SPIN ORBIT EFFECTS ON RUO4 AND OSO4

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 nd3/2 and nd5/2 spinors, and of the (n + 1)p3/2 and (n + 1)p1/2 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 nd5/2 and nd3/2 Metal contents. The calculated spin-orbit and valence bandwidth values are in good agreement with resolved PES data.