Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 3 of 3
Full-Text Articles in Physics
An Ab Initio Study Of Specific Solvent Effects On The Electronic Coupling Element In Electron Transfer Reactions, Thomas M. Henderson '98, Robert J. Cave
An Ab Initio Study Of Specific Solvent Effects On The Electronic Coupling Element In Electron Transfer Reactions, Thomas M. Henderson '98, Robert J. Cave
All HMC Faculty Publications and Research
Specific solvent effects on the electronic coupling element for electron transfer are examined using two model donor–acceptor systems (Zn2+ and Li2+) and several model “solvent” species (He, Ne, H2O, and NH3). The effects are evaluated relative to the given donor–acceptor pair without solvent present. The electronic coupling element (Hab) is found to depend strongly on the identity of the intervening solvent, with He atoms decreasing Hab, whereas H2O and NH3 significantly increase Hab. The distance dependence (essentially exponential decay) is weakly affected by a single intervening solvent atom–molecule. However, when the donor–acceptor distance increases in concert with addition of successively …
Tabletop X-Ray Lasers, D. C. Eder, P. Amendt, L. B. Dasilva, R. A. London, B. J. Macgowan, D. L. Matthews, B. M. Penetrante, M. D. Rosen, S. C. Silks, Thomas D. Donnelly, R. W. Falcone, G. L. Strobel
Tabletop X-Ray Lasers, D. C. Eder, P. Amendt, L. B. Dasilva, R. A. London, B. J. Macgowan, D. L. Matthews, B. M. Penetrante, M. D. Rosen, S. C. Silks, Thomas D. Donnelly, R. W. Falcone, G. L. Strobel
All HMC Faculty Publications and Research
Details of schemes for two tabletop size x‐ray lasers that require a high‐intensity short‐pulse driving laser are discussed. The first is based on rapid recombination following optical‐field ionization. Analytical and numerical calculations of the output properties are presented. Propagation in the confocal geometry is discussed and a solution for x‐ray lasing in Li‐like N at 247 Å is described. Since the calculated gain coefficient depends strongly on the electron temperature, the methods of calculating electron heating following field ionization are discussed. Recent experiments aimed at demonstrating lasing in H‐like Li at 135 Å are discussed along with modeling results. The …
A Theoretical Investigation Of The Geometries, Vibrational Frequencies, And Binding Energies Of Several Alkali Halide Dimers, Robert P. Dickey '93, David Maurice '91, Robert J. Cave, Richard J. Mawhorter
A Theoretical Investigation Of The Geometries, Vibrational Frequencies, And Binding Energies Of Several Alkali Halide Dimers, Robert P. Dickey '93, David Maurice '91, Robert J. Cave, Richard J. Mawhorter
All HMC Faculty Publications and Research
Results are presented from ab initio calculations on the symmetrical alkali halide dimers made up of Li, Na, K, F, and Cl. We examine the sensitivity of representative monomer and dimer geometries to the variation of the basis set with and without polarization and diffuse functions. The geometries are then compared with available experimental results. We have also calculated vibrational frequencies at the restricted Hartree–Fock level and examined the changes in geometry brought about by correlation using second‐order Møller–Plesset perturbation theory. It is found that Hartree–Fock theory in a modest basis set with diffuse and polarization functions yields results comparable …