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Real-Space Approach To Time Dependent Current Density Functional Theory, Daniel S. Jensen
Real-Space Approach To Time Dependent Current Density Functional Theory, Daniel S. Jensen
Theses and Dissertations
A real-space time-domain calculation of the frequency-dependent dielectric constant of nonmetallic crystals is outlined and the integrals required for this calculation are computed. The outline is based on time dependent current density functional theory and is partially implemented in the ab initio density functional theory FIREBALL program. The addition of a vector potential to the Hamiltonian of the system is discussed as well as the need to include the current density in addition to the particle density. The derivation of gradient integrals within a localized atomic-like orbital basis is presented for use in constructing the current density. Due to the …
Time-Resolved Infrared Spectroscopy And Density Functional Theory Study Of Weak Interactions Of Metal Carbonyls And Organic Solvents, Carolyn Evans Sheffield
Time-Resolved Infrared Spectroscopy And Density Functional Theory Study Of Weak Interactions Of Metal Carbonyls And Organic Solvents, Carolyn Evans Sheffield
Theses and Dissertations
Pulsed laser flash photolysis of M(CO)6 (M = Cr, W) in cyclohexane with a small amount of benzene results in three sequential reactions. The first is the photodissociation of the parent to yield a M(CO)5:C6H12 complex, which takes place faster than the time resolution of our experiments. The second reaction is the replacement of the cyclohexane ligand with benzene to form a M(CO)5:C6H6 complex, in which benzene is coordinated to the metal via one side of the ring. This complex then falls apart in solution as M(CO)5 coordinates with a trace impurity in the solution that is likely water. Kinetic …