Charge transfer and dipole moments of polyatomic systems

1997 ◽  
Vol 106 (18) ◽  
pp. 7714-7719 ◽  
Author(s):  
R. Winkler ◽  
S. T. Pantelides
Keyword(s):  
Charge Transfer ◽  
Dipole Moments ◽  
Polyatomic Systems

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

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.

Ground and excited state dipole moments of planar vs. twisted p-N,N-(dimethylamino)benzonitrile systems: maximum charge transfer for minimum overlap

1992 ◽  
Vol 70 (7) ◽  
pp. 1932-1938 ◽  
Author(s):  
Hemant K. Sinha ◽  
S. Muralidharan ◽  
Keith Yates
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Degrees Of Freedom ◽  
Theoretical Calculations ◽  
Dipole Moments ◽  
Torsional Angle ◽  
Dimethylamino Group ◽  
Maximum Charge ◽  
Donor Acceptor ◽  
Excited State Dipole Moments

Electric field induced change in the absorption spectrum (electrochromism) has been employed to obtain the ground and excited state dipole moments of planar and sterically hindered (twisted) p-N,N-(dimethylamino)benzonitriles in dioxane solution. These studies support the twisted intramolecular charge transfer (TICT) hypothesis and provide additional insight to the TICT concept. The charge transfer nature of the excited state has been found to directly depend on the torsional angle of the N,N-dimethylamino group with respect to the benzonitrile moiety. It is suggested that solvent coupling is essential to initiate twisting by affecting the intramolecular degrees of freedom and the existence of the highly dipolar excited state is a result of such twisting of the donor–acceptor bond. Theoretical calculations have been performed to explain the observed changes in dipole moment values.

DIPOLE MOMENTS AND STRUCTURE OF MOLECULAR COMPOUNDS: PART I. ALIPHATIC AND AROMATIC AMINE PICRATES

1961 ◽  
Vol 39 (6) ◽  
pp. 1247-1252 ◽  
Author(s):  
R. Raman ◽  
Sundaresa Soundararajan
Keyword(s):  
Dipole Moment ◽  
Charge Transfer ◽  
Aromatic Amine ◽  
Dipole Moments ◽  
Ionic Character ◽  
Energy Of Interaction ◽  
The Moment ◽  
Vector Sum ◽  
Molecular Compounds ◽  
Activated Complex

Dipole moment measurements have been made for some aliphatic and aromatic amine picrates in dioxane solution. The fractional ionic character of these complexes in the ground state has been calculated from μN, the observed value of dipole moment; μ0, the vector sum of the moments of the components of the complex; μ1, the moment resulting from complete one-electron transfer; and known values of S, using the charge-transfer theory of Mulliken. For these complexes of the n + hσd type, the charge-transfer process lies in the direction of the symmetry axis N+O−, the picture corresponding to an energy of interaction U, versus charge-transfer co-ordinate (C) curve with a shallow minimum showing an inner complex corresponding to (C = 1), b = a2 or b2 > a2, and an activated complex (roughly between C = 0.3 to 0.5) corresponding to an intermediate.

Photoswitching of dipole moments, charge-transfer and spectroscopic properties

2003 ◽  
Vol 379 (1-2) ◽  
pp. 11-19 ◽  
Author(s):  
F. Dietz ◽  
G. Olbrich ◽  
S. Karabunarliev ◽  
N. Tyutyulkov
Keyword(s):  
Charge Transfer ◽  
Dipole Moments ◽  
Spectroscopic Properties
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