15min:
THEORETICAL DETERMINATION AND ASSIGNMENT OF THE VIBRATIONAL SPECTRA OF ACTINOCENES: An( eta 8-C8H8)2 (An = Th, Pa, U, Np, Pu, Am) .

JUN LI AND BRUCE E. BURSTEN, Department of Chemistry, The Ohio State University, 100 West 18th Avenue, Columbus Ohio 43210.

Relativistic density functional methods have been used to calculate the optimized geometries and vibrational frequencies of actinocenes, An( eta 8-C8H8)2 (An = Th, Pa, U, Np, Pu, Am). The influences of scalar and spin-orbit relativistic effects on the geometries and vibrational frequencies of these organoactinide complexes are discussed. The calculated scalar-relativistic vibrational frequencies and absorption intensities are in excellent agreement with experimental results. Clear-cut assignments of all the infrared and Raman vibrational modes of actinocenes are presented.