Open Access. Powered by Scholars. Published by Universities.®
Physical Sciences and Mathematics Commons™
Open Access. Powered by Scholars. Published by Universities.®
- Keyword
Articles 1 - 5 of 5
Full-Text Articles in Physical Sciences and Mathematics
Excited States And Photochemistry Of Saturated Molecules. I. General Approach And Application To Propane, Patrick M. Saatzer, Robert D. Koob, Mark S. Gordon
Excited States And Photochemistry Of Saturated Molecules. I. General Approach And Application To Propane, Patrick M. Saatzer, Robert D. Koob, Mark S. Gordon
Mark S. Gordon
Following Ruedenberg, we suggest that a useful measure of chemical binding is the two-center, one-electron interference contribution to the energy in the electronic state of interest. Using this conceptual framework, the vertical valence excited states of propane in the optimal ground state geometry are examined using INDO in its original parametrization. The results are compared with available experimental information. The calculations yield bond energies which are consistent with observed decomposition modes for ground states of small alkanes and excited states of propane. Configuration interaction calculations are discussed in the case of propane. Inclusion of all single excitations from the ground …
Localized Orbital Studies Of Hydrogen Bonding. Ii. Dimers Containing H 2 0, Nh 3, Hf, H 2 Co, And Hcn, Mark S. Gordon, Dennis E. Tallman, Cathy Monroe, Michael Steinbach, Jill Armbrust
Localized Orbital Studies Of Hydrogen Bonding. Ii. Dimers Containing H 2 0, Nh 3, Hf, H 2 Co, And Hcn, Mark S. Gordon, Dennis E. Tallman, Cathy Monroe, Michael Steinbach, Jill Armbrust
Mark S. Gordon
INDO localized molecular orbitals (LMO's) are utilized for investigating the nature of intermolecular hydrogen bonding in the fully geometry optimized dimers (HFh, (Hz0)2, (NH3)2, FH-OH2, HOH-FH, FH-NH3, H 2NH-FH, H20-HNH2, HOH-NH3, HCN-HF, and HzCO-HF. The results suggest that a reasonable measure of relative hydrogen bond strengths should be the intra bond, two-center, one-electron interference energy connecting the acceptor atom and donated proton. This approach views the net stabilization energy of a hydrogen bonded dimer as arising from a large energy decrease due to formation of the hydrogen bond, modified by smaller energy increases due to internal decreases in monomer bond …
Progress In Extractive Metallurgy, Volume 1. Review By G.N. Dobrokhotov, Fathi Habashi
Progress In Extractive Metallurgy, Volume 1. Review By G.N. Dobrokhotov, Fathi Habashi
Fathi Habashi
Review of the first volume of Progress in Extractive Metallurgy edited by Fathi Habashi and published by Gordon & Breach in New York in 1975. The review was written by Professor Dobrokhotov at the Leningrad Mining Institute.
Properties Of Hxtas2, D. W. Murphy, F. J. Disalvo, G. W. Hull, J. V. Waszczak, S. F. Meyers, G. R. Stewart, S. Early, Juana Vivó Acrivos, T. H. Geballe
Properties Of Hxtas2, D. W. Murphy, F. J. Disalvo, G. W. Hull, J. V. Waszczak, S. F. Meyers, G. R. Stewart, S. Early, Juana Vivó Acrivos, T. H. Geballe
Juana Vivó Acrivos
The preparation of Hx TaS2 (0 < x < 0.87) is described. The compounds are only marginally stable at room temperature, slowly evolving H2S and H2 (and possibly Hp in air). Magnetic susceptibility data show that a low temperature transformation in 2H ... TaS2 (at so•K) is suppressed with the addition of hydrogen, and· at the same time the superconducting transition temperature T c rises from 0.8 to ~4.2•K at x = 0.11. Heat capacity measurements near this concentration show the superconductivity to be a bulk effect. Finally, by correlation of this data with susceptibility and T c measurements in other intercalation compounds, we suggest that the rise of T c (at low electron transfer) is due to suppression of the low temperature transformation and not due to an excitonic mechanism of superconductivity.
Properties Of Intercalated 2h-Nbse2, 4hb-Tas2 And 1t-Tas2, S. F. Meyer, R. E. Howard, G. R. Stewart, Juana Vivó Acrivos, T. H. Geballe
Properties Of Intercalated 2h-Nbse2, 4hb-Tas2 And 1t-Tas2, S. F. Meyer, R. E. Howard, G. R. Stewart, Juana Vivó Acrivos, T. H. Geballe
Juana Vivó Acrivos
The layered compounds 2H-NbSe, 24Hb-TaS, 2and 1T-TaS2 have been intercalated with organic molecules; and the resulting crystal structure, heat capacity, conductivity, and superconductivity have been studied. The coordination in the disulfide layers was found to be unchanged in the product phase. Resistance minima appear and the superconducting transition temperature is reduced in the NbSe2 complex. Conversely, superconductivity is induced in the 4Hb-TaS2 complex. Corresponding evidence of a large change of the density of states, negative for 2H-NbSe2 and positive for 4Hb-TaS2, was also observed upon intercalation. The transport properties of all the intercalation complexes show a pronounced dependence upon the …