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Rovibrational Resonance Effects In Collision-Induced Electronic Energy Transfer: I2(E,V=0-2)+Cf4, J. M. Hutchison, Benjamin Robert Booth Carlisle , '05, Thomas Alex Stephenson
Rovibrational Resonance Effects In Collision-Induced Electronic Energy Transfer: I2(E,V=0-2)+Cf4, J. M. Hutchison, Benjamin Robert Booth Carlisle , '05, Thomas Alex Stephenson
Chemistry & Biochemistry Faculty Works
Collisions of I-2 in the E(0(g)(+)) electronic state with CF4 molecules induce electronic energy transfer to the nearby D, beta, and D-' ion-pair states. Simulations of dispersed fluorescence spectra reveal collision-induced electronic energy transfer rate constants and final vibrational state distributions within each final electronic state. In comparison with earlier reports on I-2(upsilon(E)=0-2) collisions with He or Ar atoms, we find markedly different dynamics when I-2, excited to the same rovibronic states, collides with CF4. Final vibrational state distributions agree with the associated Franck-Condon factors with the initially prepared state to a greater degree than those found with He or …
Phase Change Enthalpies And Entropies Of Liquid Crystals, William Acree, James Chickos
Phase Change Enthalpies And Entropies Of Liquid Crystals, William Acree, James Chickos
Chemistry & Biochemistry Faculty Works
No abstract provided.
Exchange Coupling And Contribution Of Induced Orbital Angular Momentum Of Low-Spin Fe^3+ Ions To Magnetic Anisotropy In Cyanide-Bridged Fe2m2 Molecular Magnets: Spin-Polarized Density-Functional Calculations, Stephen Holmes, Kyungwha Park
Exchange Coupling And Contribution Of Induced Orbital Angular Momentum Of Low-Spin Fe^3+ Ions To Magnetic Anisotropy In Cyanide-Bridged Fe2m2 Molecular Magnets: Spin-Polarized Density-Functional Calculations, Stephen Holmes, Kyungwha Park
Chemistry & Biochemistry Faculty Works
Electronic structure and intramolecular exchange constants are calculated for three cyanide-bridged molecular magnets, [Tp⋆FeIII(CN)3MII(DMF)4]2(OTf)2∙2DMF (MII=Mn,Co,Ni) (abbreviated as Fe2Mn2, Fe2Co2, and Fe2Ni2) that have been recently synthesized, within a generalized-gradient approximation in spin-polarized density-functional theory (DFT). Here Tp⋆=[C3(CH3)2HN2]3BH, OTf=O3SCF3, and DMF=HCON(CH3)2. Due to strong ligand fields present in the [Tp⋆FeIII(CN)3]− units, the Fe3+ ions exhibit a low ground-state spin of S=1/2. Our calculations show that the metal ions in the Fe2Mn2 molecule interact antiferromagnetically via cyanide ligands, while those in the Fe2Co2 and Fe2Ni2 molecule interact ferromagnetically. The calculations also suggest that the smallest gaps between the highest occupied molecular orbital …