Dipole moments, charge-transfer parameters, and ionization potentials of the methyl-substituted benzene–tetracyanoethylene complexes

1971 ◽  
Vol 49 (1) ◽  
pp. 163-163
Author(s):  
R. K. Chan ◽  
S. C. Liao
Keyword(s):  
Charge Transfer ◽  
Dipole Moments ◽  
Ionization Potentials ◽  
Transfer Parameters

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Dipole moments, charge-transfer parameters, and ionization potentials of the methyl-substituted benzene–tetracyanoethylene complexes

1970 ◽  
Vol 48 (2) ◽  
pp. 299-305 ◽  
Author(s):  
R. K. Chan ◽  
S. C. Liao
Keyword(s):  
Charge Transfer ◽  
Carbon Tetrachloride ◽  
Dipole Moments ◽  
Ionization Potentials ◽  
Charge Transfer Complexes ◽  
Variation Principle ◽  
Charge Transfer Transition ◽  
Transition Energies ◽  
Vertical Ionization Potentials ◽  
Transfer Parameters

The dipole moments of a series of charge-transfer complexes of methylbenzenes with tetracyano-ethylene in carbon tetrachloride solutions at 25 °C and the various parameters derived from Mulliken's theory have been evaluated. The energies of various states of the complexes were calculated via their relationships with the parameters, charge-transfer transition energies, and heats of formation of the complexes by means of the variation principle. Vertical ionization potentials of the donors were obtained from the calculated energies of the dative structures of the complexes. The dipole moments contributed from the charge-transfer interaction can also be reasonably interpreted as charge-transfer energies in terms of vertical ionization potentials of the donors.

Charge-Transfer Dipoles at the Si-SiO2 Interface and the Metal-Semiconductor Worfunction Difference In Mos Devices.

1987 ◽  
Vol 105 ◽  
Author(s):  
Hisham Z. Massoud
Keyword(s):  
Dipole Moment ◽  
Charge Transfer ◽  
Dipole Moments ◽  
Silicon Substrates ◽  
Interface Dipole ◽  
Mos Devices ◽  
Flatband Voltage ◽  
The Difference ◽  
Definition Of ◽  
Mos Structures

AbstractThe magnitude of the dipole moment at the Si-SiO2 interface resulting from partial charge transfer that takes place upon the formation of interface bonds has been calculated. The charge transfer occurs because of the difference in electronegativity between silicon atoms and SiO2 molecules which are present across the interface. Results obtained for (100) and (111) silicon substrates indicate that the magnitude of the interface dipole moment is dependent on substrate orientation and the interface chemistry. Dipole moments at the Si-SiO2 and gate-SiO2 interfaces should be included in the definition of the flatband voltage VFB of MOS structures. CV-based measurements of the metal-semiconductor workfunction difference φms on (100) and (111) silicon oxidized in dry oxygen and metallized with Al agree with the predictions of this model. Other types of interface dipoles and their processing dependence are briefly discussed.

Dielectric theory of weak charge-transfer crystals. III. Dipole moments

1989 ◽  
Vol 138 (2-3) ◽  
pp. 223-230 ◽  
Author(s):  
R.W. Munn ◽  
R.J. Phillips
Keyword(s):  
Charge Transfer ◽  
Dipole Moments ◽  
Weak Charge

Some ab Initio Calculations on Indole, Isoindole, Benzofuran, and Isobenzofuran

1974 ◽  
Vol 29 (4) ◽  
pp. 624-632 ◽  
Author(s):  
J. Koller ◽  
A. Ažman ◽  
N. Trinajstić
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Dipole Moments ◽  
Molecular Properties ◽  
Ionization Potentials ◽  
Charge Densities ◽  
Homo Lumo

Ab initio calculations in the framework of the methodology of Pople et al. have been performed on indole, isoindole, benzofuran. and isobenzofuran. Several molecular properties (dipole moments, n. m. r. chemical shifts, stabilities, and reactivities) correlate well with calculated indices (charge densities, HOMO-LUMO separation). The calculations failed to give magnitudes of first ionization potentials, although the correct trends are reproduced, i. e. giving higher values to more stable isomers. Some of the obtained results (charge densities, dipole moments) parallel CNDO/2 values.

Radiative charge transfer and radiative association of helium ions with neon atoms

1984 ◽  
Vol 62 (12) ◽  
pp. 1622-1628 ◽  
Author(s):  
D. L. Cooper ◽  
K. Kirby ◽  
A. Dalgarno
Keyword(s):  
Charge Transfer ◽  
Dipole Moments ◽  
Rate Coefficients ◽  
Spin Orbit ◽  
Helium Ions ◽  
Transition Dipole ◽  
Radiative Association ◽  
Transition Dipole Moments ◽  
Spin Orbit Interactions ◽  
Comparison With Experimental Data

Ab initio calculations are carried out for the dipole moments of the X2Σ+, A2Π, and B2Σ+ states of HeNe+, and the transition dipole moments connecting them. The effects of spin-orbit interactions are explored briefly. The transition dipole moments are used in a calculation of the rate coefficients of radiative charge transfer and radiative association of He+ ions in neon and the associated spectra are obtained. Comparison with experimental data provides support for the conclusion that the radiation detected was emitted in the course of the collisions of He+ with Ne. Some quantitative discrepancies remain which may arise from intensity stealing by the A22Π1/2 state from the X2Σ+ state.

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