scholarly journals Electronic Structure, Bonding, Spectra, and Linear and Nonlinear Electric Properties of Ti@C28

2011 ◽  
Vol 115 (37) ◽  
pp. 10370-10381 ◽  
Author(s):  
Bartłomiej Skwara ◽  
Robert W. Góra ◽  
Robert Zaleśny ◽  
Paweł Lipkowski ◽  
Wojciech Bartkowiak ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electric Properties ◽  
Linear And Nonlinear

Synthesis, electronic structure, linear and nonlinear photophysical properties of novel asymmetric branched compounds

2020 ◽  
Vol 175 ◽  
pp. 108115
Author(s):  
Zhi-Bin Cai ◽  
Li-Jun Chen ◽  
Sheng-Li Li ◽  
Qing Ye ◽  
Yu-Peng Tian
Keyword(s):  
Electronic Structure ◽  
Photophysical Properties ◽  
Linear And Nonlinear

EVALUATION OF LINEAR AND NONLINEAR MICROSCOPIC POLARIZABILITIES OF C60

1992 ◽  
Vol 06 (23n24) ◽  
pp. 3893-3901 ◽  
Author(s):  
Erik Westin ◽  
Arne Rosén
Keyword(s):  
Electronic Structure ◽  
Local Field ◽  
Ground State ◽  
Reasonable Agreement ◽  
Local Density ◽  
Density Approximation ◽  
Matrix Elements ◽  
Yield Values ◽  
Linear And Nonlinear ◽  
Centrosymmetric Molecule

The electronic structure of C 60 and some of its doped compounds have earlier been investigated at the level of the local density approximation, LDA, using a numerical LCAO approach. In this study, single particle wavefunctions determined from ground state LDA calculations are used for evaluation of dipole matrix elements which combined with a sum over state approach yield linear and nonlinear microscopic polarizabilities γ(1) and γ(3), respectively. Lorentz local field factors, as well as a simple RPA type correction are introduced to facilitate comparison with the dielectric function ε(ω) determined from films of C 60. γ(2) for a centrosymmetric molecule such as C 60 is zero and the lowest non-zero contribution to the polarizability is γ(3). Reasonable agreement is found with results from linear optical response experiments i.e. ellipsometric and EELS measurements on C 60 in solid or solution form. SHG, THG and DFWM experiments yield values close to the unscreened result, while invoking a RPA screening results in a non-resonant value about 2 orders of magnitude lower than most experiments.

scholarly journals Dielectric and Absorbate Effects on the Optical Properties of Phosphazenes

1993 ◽  
Vol 328 ◽  
Author(s):  
KIM F. Ferris ◽  
W. D. Samuels ◽  
Y. Morita ◽  
G. J. Exarhos
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Nonlinear Optical ◽  
Electronic Structure Calculations ◽  
Model Systems ◽  
Cyclic Molecules ◽  
Out Of Plane ◽  
Linear And Nonlinear ◽  
Bonding Systems ◽  
Structure Calculations

ABSTRACTThe optical response of polyphosphazenes can be directly related to the π (out-of-plane) and π′ (in-plane) bonding interactions intrinsic to the electronic structure of these Materials. Altering this structure either by hydrogen bonding or absórbate effects, affects both the linear and nonlinear optical susceptibilities. In this paper, we have performed electronic structure calculations on the cyclic Molecules, P3N3 (NHCH3)6, P3N3(SCH3)6, P3N3 (OCH3)6 and P4N4 (NHCH3)8 as model systems for the polymer. Charge distribution arguments are discussed to explain the influence of a polarizing electric field on the π bonding systems, and are used to suggest methods to enhance their nonlinearities.

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