Effect of the .pi.-bonding sequence on third-order optical nonlinearity evaluated by ab initio calculations

1995 ◽  
Vol 99 (27) ◽  
pp. 10766-10774 ◽  
Author(s):  
Hari Singh Nalwa ◽  
Junji Mukai
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Optical Nonlinearity ◽  
Third Order

scholarly journals Ab-initio calculations on static and dynamic third-order optical nonlinearity of azo-azulenes

2012 ◽  
Vol 4 (1) ◽  
Author(s):  
B. Sahraoui ◽  
A. Karakas ◽  
Y. El kouari ◽  
A. Migalska- Zalas
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Optical Nonlinearity ◽  
Third Order

SYNTHESIS, CRYSTAL STRUCTURE, SPECTROSCOPIC STUDIES AND AB-INITIO CALCULATIONS ON THIRD-ORDER OPTICAL NONLINEARITY OF A FIVE-COORDINATE CHLOROIRON(III) COMPLEX

2007 ◽  
Vol 16 (03) ◽  
pp. 329-341 ◽  
Author(s):  
ASLI KARAKAS ◽  
EMINE DONMEZ ◽  
HULYA KARA ◽  
AYHAN ELMALI
Keyword(s):  
Ab Initio ◽  
Optical Nonlinearity ◽  
Spectroscopic Studies ◽  
Optical Measurements ◽  
Photon Absorption ◽  
X Ray Diffraction ◽  
Third Order ◽  
Hartree Fock ◽  
Vis Spectroscopy ◽  
Calculation Results

A five-coordinate chloroiron(III) complex has been synthesized and characterized by X-ray diffraction analysis and UV-Vis spectroscopy. The maximum one-photon absorption (OPA) wavelengths recorded by both linear optical measurements and quantum mechanical computations using the configuration interaction (CI) method are estimated to be shorter than 400 nm in the UV region, showing good optical transparency to visible light. To investigate the microscopic third-order nonlinear optical (NLO) behavior of the title compound, we have computed both dispersion-free (static) and also frequency-dependent (dynamic) linear polarizabilities (α) and second hyperpolarizabilities (γ) at λ = 825–1125 nm and 1050–1600 nm wavelength areas using the time-dependent Hartree–Fock (TDHF) method. The ab-initio calculation results with non-zero values on (hyper)polarizabilities indicate that the synthesized molecule might possess microscopic third-order NLO phenomena.

Diamond’s third-order elastic constants: ab initio calculations and experimental investigation

2016 ◽  
Vol 52 (6) ◽  
pp. 3447-3456 ◽  
Author(s):  
Arsenii V. Telichko ◽  
Sergey V. Erohin ◽  
Gennady M. Kvashnin ◽  
Pavel B. Sorokin ◽  
Boris P. Sorokin ◽  
...  
Keyword(s):  
Experimental Investigation ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Elastic Constants ◽  
Third Order ◽  
Third Order Elastic Constants

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
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