Showing papers on "Partial charge published in 1972"
TL;DR: In this paper, a curve crossing model for polyatomic molecules and a simple Landau-Zener calculation at thermal energies are briefly discussed, with the difficulties of using a curve-crossing model for molecular data and the difficulty of computing the rate constants for single electron transfer of polyatomic neutrals.
Abstract: Thermal energy reaction rate constants are reported for the partial charge‐transfer reactions Ca2+ + NO → Ca+ + NO+ and Mg2+ + X → Mg+ + X+ with X as Xe, NO, O2, N2O, CO2, CO, SO2, NH3, and NO2. The rate constants for single electron transfer of polyatomic neutrals are often three orders of magnitude larger than the rate of electron transfer from Xe. Within a curve crossing model the molecular data yield approximate efficiencies of electron transfer from 2.5 to 14.4 A. The difficulties of using a curve crossing model for polyatomic molecules and a simple Landau—Zener calculation at thermal energies are briefly discussed.
94 citations
37 citations
19 citations
TL;DR: In this article, the electronic charge density for PbTe is computed as a function of position in the unit cell and is displayed on two different planes, where a rough estimate of the charge about each atom is made.
14 citations
TL;DR: In this article, the valence charge density associated with the nearly free electron dielectric matrix of silicon is computed and the part arising from the off-diagonal dielectrics elements is shown to contain the effects of covalency, and displays the piling up of bonding charge between the ions.
Abstract: The valence charge density associated with the nearly free electron dielectric matrix of silicon is computed. The part arising from the off-diagonal dielectric elements is shown to contain the effects of covalency, and displays the piling up of bonding charge between the ions.
12 citations
11 citations
TL;DR: In this paper, the NMR data in organotin compounds has been used to correlate and interpret the Coulomb integral values of 13CH and tin-proton coupling constants, and the relationship has been interpreted in terms of the change in the s-character of the appropriate atomic orbital.
11 citations
1 Jul 1972
TL;DR: Ohm's law, J = σE, with σ constant, which is inappropriate for a variable charge density, is used in this paper, which implies charge decay in a time which is too short by orders of magnitude.
Abstract: It is well-known that no permanent distribution of free charge can exist in a conductor A common development of a "relaxation time" concludes that a charge distribution imposed in a conductor will decay exponentially with a time constant e/σ This development utilizes Ohm's law, J = σE, with σ constant, which is inappropriate for a variable charge density The resulting relaxation time implies charge decay in a time which is too short by orders of magnitude
9 citations
TL;DR: In this paper, the determination of charge distributions in polyatomic ions through both energetic and quantum mechanical (CNDO/2) methods is discussed, and results from both methods are shown to be in good agreement.
Abstract: The determination of charge distributions in polyatomic ions through both energetic and quantum mechanical (CNDO/2) methods is discussed. Results from both methods are shown to be in good agreement.
TL;DR: In this paper, it was shown that the transfer of electron charge from the two kinds of atoms in III-V compounds to the bond is equivalent to effective charge transfer from one kind of atom to the other, resulting in a net dipole moment.
TL;DR: In this article, the adsorption of carbon dioxide on silica surfaces, created and maintained under UHV, takes place on dangling bonds, with formation of Si + CO 2 − complexes by partial charge transfer (a 13 C) = 203 × 10 − 4 cm −4, a (su29Si) = 115 × 10−4 cm −1 ], from E − s to the CO 2 molecule.