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Full-Text Articles in Physical Sciences and Mathematics
Semiclassical Nonadiabatic Dynamics Using A Mixed Wave-Function Representation, Sophya Garashchuk, Vitaly A. Rassolov, George C. Schatz
Semiclassical Nonadiabatic Dynamics Using A Mixed Wave-Function Representation, Sophya Garashchuk, Vitaly A. Rassolov, George C. Schatz
Faculty Publications
Nonadiabatic effects in quantum dynamics are described using a mixed polar/coordinate space representation of the wave function. The polar part evolves on dynamically determined potential surfaces that have diabatic and adiabatic potentials as limiting cases of weak localized and strong extended diabatic couplings. The coordinate space part, generalized to a matrix form, describes transitions between the surfaces. Choice of the effective potentials for the polar part and partitioning of the wave function enables one to represent the total wave function in terms of smooth components that can be accurately propagated semiclassically using the approximate quantum potential and small basis sets. …
Catena-Poly[[Bis(Α-Thenoyltrifluoroacetonato)Copper(Ii)]-Μ-1,4-Di-4-Pyridyl-2,3-Diazabuta-1,3-Diene], William J. Perkins, Tamara Maxwell, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye
Catena-Poly[[Bis(Α-Thenoyltrifluoroacetonato)Copper(Ii)]-Μ-1,4-Di-4-Pyridyl-2,3-Diazabuta-1,3-Diene], William J. Perkins, Tamara Maxwell, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye
Faculty Publications
In the one-dimensional title polymer, [Cu(C8H4F3O2S)2(C12H10N4)]n or [Cu(L)2(tta)2] [tta is -thenoyltrifluoroacetonato and L is 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene], Cu2+ lies on a center of inversion. It is axially coordinated by two pyridyl N atoms from two different L ligands and equatorially coordinated by four O atoms from two chelating tta ligands. The ligand L propagates the one-dimensional chain structure by serving as a bridging ligand between two Cu octahedra via Cu-N coordinate bonds.
Tris(1,10-Phenanthroline)Cobalt(Ii) Triiodide, Meredith A. Tershany, Andrea M. Goforth, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye
Tris(1,10-Phenanthroline)Cobalt(Ii) Triiodide, Meredith A. Tershany, Andrea M. Goforth, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye
Faculty Publications
The asymmetric unit of the title compound, [Co(C12H8N2)3](I3)2, contains one [Co(1,10-phenanthroline)3]2+ cation, half each of two centrosymmetric triiodide anions, and one complete triiodide anion. The title compound was synthesized solvothermally from Co(NO3)2, 1,10-phenanthroline, and SnI2, where the SnI2 reagent serves only as a source of I atoms.
Tris(Ethylenediamine)Cobalt(Iii) Nonaiododibismuthate, Andrea M. Goforth, Rachael E. Hipp, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye
Tris(Ethylenediamine)Cobalt(Iii) Nonaiododibismuthate, Andrea M. Goforth, Rachael E. Hipp, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye
Faculty Publications
The asymmetric unit of the title compound, [Co(C2H8N2)3][Bi2I9], crystallizes in the orthorhombic space group Cmc21. The asymmetric unit contains half of a [Co(en)3]3+ cation (en is ethylenediamine) and half of a [Bi2I9]3- anion. Both species are located on mirror planes, requiring the [Co(en)3]3+ cation to be present as a statistically disordered mixture of both enantiomeric forms. Crystals were grown solvothermally from an ethanol-water solvent mixture using rac-[Co(en)3]I3 and bismuth triiodide …