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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 …
Double Photoionization Of Helium, James A.R. Samson, Wayne C. Stolte, Z. X. He, Y. Lu, J. N. Cutler, R. J. Bartlett
Double Photoionization Of Helium, James A.R. Samson, Wayne C. Stolte, Z. X. He, Y. Lu, J. N. Cutler, R. J. Bartlett
Chemistry and Biochemistry Faculty Research
The cross sections for double photoionization of helium and the ratios of double to single ionization have been measured from the double-ionization threshold to 820 eV. The results are in very good agreement with several recent calculations.
Three-Body Analytical Potential For Interacting Helium Atoms, Carol A. Parish, Clifford E. Dykstra
Three-Body Analytical Potential For Interacting Helium Atoms, Carol A. Parish, Clifford E. Dykstra
Chemistry Faculty Publications
Large basis set ab initio calculations have been carried out for a dense grid of points on the He, potential energy surface. Three-body contributions were extracted at every point, and a number of concise functional representations for the three-body potential surface were then examined. Three-body multipolar dispersion terms and other radial and angular terms were used in the representations, and an assessment of relative importance of the different terms is presented. Combined with a two-body He-He potential, the results of this work should offer a high quality interaction potential for simulations of aggregated helium.
High-Energy Behavior Of The Double Photoionization Of Helium From 2 To 12 Kev, Jon C. Levin, Ivan A. Sellin, B. M. Johnson, Dennis W. Lindle, R. D. Miller, Y. Azuma, H. G. Berry, D.-H. Lee, N. Berrah
High-Energy Behavior Of The Double Photoionization Of Helium From 2 To 12 Kev, Jon C. Levin, Ivan A. Sellin, B. M. Johnson, Dennis W. Lindle, R. D. Miller, Y. Azuma, H. G. Berry, D.-H. Lee, N. Berrah
Chemistry and Biochemistry Faculty Research
We report the ratio of double-to-single photoionization of He at several photon energies from 2 to 12 keV. By time-of-Aight methods, we find a ratio consistent with an asymptote at 1.5%±0.2%, essentially reached by h v≈4 keV. Fair agreement is obtained with older shake calculations of Byron and Joachain [Phys. Rev. 164, 1 (1967)], of Aberg [Phys. Rev. A 2, 1726 (1970)], and with recent many-body perturbation theory (MBPT) of Ishihara, Hino, and McGuire [Phys. Rev. A 44, 6980 (1991)]. The result lies below earlier MPBT calculations by Amusia et al. [J. Phys. B 8 …
Measurement Of The Ratio Of Double-To-Single Photoionization Of Helium At 2.8 Kev Using Synchrotron Radiation, Jon C. Levin, Dennis W. Lindle, N. Keller, R. D. Miller, Y. Azuma, N. Berrah Mansour, H. G. Berry, Ivan A. Sellin
Measurement Of The Ratio Of Double-To-Single Photoionization Of Helium At 2.8 Kev Using Synchrotron Radiation, Jon C. Levin, Dennis W. Lindle, N. Keller, R. D. Miller, Y. Azuma, N. Berrah Mansour, H. G. Berry, Ivan A. Sellin
Chemistry and Biochemistry Faculty Research
We report the first measurement of the ratio of double-to-single photoionization of helium well above the double-ionization threshold. Using a time-of-flight technique, we find He++/He+=1.6±0.3% at hν=2.8 keV. This value lies between calculations by Amusia (2.3%) and by Samson, who predicts 1.2% by analogy with electron-impact ionization cross sections of singly charged ions. Good agreement is obtained with older shake calculations of Byron and Joachain, and of Åberg, who predict 1.7%.