Features of a theoretical description of ionization potentials of the LiF molecule and electron affinity of the F atom

1991 ◽  
Vol 26 (6) ◽  
pp. 676-679 ◽  
Author(s):  
V. G. Zakzhevskii
Keyword(s):  
Electron Affinity ◽  
Theoretical Description ◽  
Ionization Potentials

Many-particle effects in the calculation of ionization potentials and electron affinity of the C60 molecule

1994 ◽  
Vol 226 (3-4) ◽  
pp. 381-386 ◽  
Author(s):  
Michael C. Böhn ◽  
Joachim Schulte ◽  
Sabine Philipp
Keyword(s):  
Electron Affinity ◽  
Ionization Potentials

scholarly journals Ionization potentials and electron affinity of oganesson with relativistic coupled cluster method

2021 ◽  
pp. 107-123
Author(s):  
Yangyang Guo ◽  
Lukáš F. Pašteka ◽  
Ephraim Eliav ◽  
Anastasia Borschevsky
Keyword(s):  
Electron Affinity ◽  
Ionization Potentials ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method

Charge-Transfer Complexes of Some Heteroarylthiourea Derivatives with π-Acceptors

1993 ◽  
Vol 58 (12) ◽  
pp. 2846-2852
Author(s):  
Maher M. A. Hamed ◽  
Hassan M. A. Salman ◽  
Elham M. Abd-Alla ◽  
Mohamed R. Mahmoud
Keyword(s):  
Molecular Structure ◽  
Charge Transfer ◽  
Spectral Data ◽  
Stability Constants ◽  
Electron Affinity ◽  
Ionization Potentials ◽  
Charge Transfer Complexes ◽  
Ct Complexes

Charge-transfer complexes of some heteroarylthiourea derivatives with π-accptors have been studied spectrophotometrically in CH2Cl2. Spectral data, stability constants and enthalpies of complexation are reported. From the energies of the CT transition, ionization potentials of the donors have been obtained. Effects of donor molecular structure, π-acceptor electron affinity and nature of solvent on KCT of complexes are investigated and discussed. It is deduced that the formed CT complexes are of n-π kind and of 1 : 1 stoichiometry.

MNDO Studies on Electron Affinity and Ionization Potentials of Polycyano Derivatives of some Unsaturated Hydrocarbons and Benzene

1984 ◽  
Vol 39 (4) ◽  
pp. 386-390 ◽  
Author(s):  
Julian Mirek ◽  
Andrzej Buda
Keyword(s):  
Ionization Potential ◽  
Electron Affinity ◽  
Linear Correlation ◽  
Ionization Potentials ◽  
Unsaturated Hydrocarbons ◽  
Mndo Calculations ◽  
Homo And Lumo ◽  
Optimization Of Geometry ◽  
Derivatives Of ◽  
Semiempirical Mndo

Semiempirical MNDO calculations with optimization of geometry were carried out for several polycyano derivatives of some unsaturated hydrocarbons and benzene. The results show that the MNDO method overestimates the AEA s (adiabatic electron affinity) by about 0.575 eV. as is seen from the equation AEAexp = 0.998 AEAMNDO - 0.575; R = 0.9995. It was found that there exists a linear correlation between the energies of LUMO and the AEA's of the investigated compounds: AEA = - 1078 LUMO + 0.387; R = 0.9979 for 40 points.MNDO does not show a linear correlation of AEA with IP (ionization potential). Generally, with increasing number of cyano substituents in unsaturated hydrocarbons the energy of HOMO and LUMO decreases, but this may not necessarily be true for higher molecular orbitals.

Theoretical study of the vertical electron affinity and ionization potentials of C3

1984 ◽  
Vol 89 (2) ◽  
pp. 245-256 ◽  
Author(s):  
K.K. Sunil ◽  
Anita Orendt ◽  
Kenneth D. Jordan ◽  
Doug Defrees
Keyword(s):  
Electron Affinity ◽  
Theoretical Study ◽  
Ionization Potentials ◽  
Vertical Electron Affinity

Analysis of shear bands in slow granular flows using a frictional Cosserat model

2000 ◽  
Vol 627 ◽  
Author(s):  
Prabhu R. Nott ◽  
K. Kesava Rao ◽  
L. Srinivasa Mohan
Keyword(s):  
Scaling Laws ◽  
Shear Bands ◽  
Shear Layers ◽  
Theoretical Description ◽  
Field Variable ◽  
Cosserat Continuum ◽  
Momentum Balance ◽  
Rigid Plastic ◽  
Independent Field ◽  
Cosserat Model

ABSTRACTThe slow flow of granular materials is often marked by the existence of narrow shear layers, adjacent to large regions that suffer little or no deformation. This behaviour, in the regime where shear stress is generated primarily by the frictional interactions between grains, has so far eluded theoretical description. In this paper, we present a rigid-plastic frictional Cosserat model that captures thin shear layers by incorporating a microscopic length scale. We treat the granular medium as a Cosserat continuum, which allows the existence of localised couple stresses and, therefore, the possibility of an asymmetric stress tensor. In addition, the local rotation is an independent field variable and is not necessarily equal to the vorticity. The angular momentum balance, which is implicitly satisfied for a classical continuum, must now be solved in conjunction with the linear momentum balances. We extend the critical state model, used in soil plasticity, for a Cosserat continuum and obtain predictions for flow in plane and cylindrical Couette devices. The velocity profile predicted by our model is in qualitative agreement with available experimental data. In addition, our model can predict scaling laws for the shear layer thickness as a function of the Couette gap, which must be verified in future experiments. Most significantly, our model can determine the velocity field in viscometric flows, which classical plasticity-based model cannot.

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