scholarly journals Third-order Douglas–Kroll ab initio model potential for actinide elements

2002 ◽  
Vol 117 (8) ◽  
pp. 3597-3604 ◽  
Author(s):  
Jozef Paulovič ◽  
Takahito Nakajima ◽  
Kimihiko Hirao ◽  
Luis Seijo
Keyword(s):  
Ab Initio ◽  
Model Potential ◽  
Third Order ◽  
Actinide Elements

A third-order Douglas–Kroll ab initio model potential for the lanthanides

2002 ◽  
Vol 361 (3-4) ◽  
pp. 334-340 ◽  
Author(s):  
Takashi Tsuchiya ◽  
Takahito Nakajima ◽  
Kimihiko Hirao ◽  
Luis Seijo
Keyword(s):  
Ab Initio ◽  
Model Potential ◽  
Third Order

scholarly journals The ab initio model potential method: Lanthanide and actinide elements

2001 ◽  
Vol 114 (1) ◽  
pp. 118 ◽  
Author(s):  
Luis Seijo ◽  
Zoila Barandiarán ◽  
Eduardo Harguindey
Keyword(s):  
Ab Initio ◽  
Potential Method ◽  
Model Potential ◽  
Actinide Elements

A multitechnique investigation of the second order NLO response of a 10,20-diphenylporphyrinato nickel(II) complex carrying a phenylethynyl based push-pull system in the 5- and 15-positions

2004 ◽  
Vol 08 (11) ◽  
pp. 1311-1324 ◽  
Author(s):  
Maddalena Pizzotti ◽  
Elisabetta Annoni ◽  
Renato Ugo ◽  
Silvia Bruni ◽  
Silvio Quici ◽  
...  
Keyword(s):  
Ab Initio ◽  
Planar Structure ◽  
Third Order ◽  
Incident Wavelength ◽  
Pull System ◽  
Nlo Response ◽  
Self Consistent ◽  
Order Of Magnitude ◽  
Zero Frequency

A multitechnique investigation of the determination of the order of magnitude of the second and third order NLO response of [5-[(4-dimethylaminophenyl)ethynyl]-15-[(4-nitrophenyl)ethynyl]-10,20-diphenylporphyrinato]nickel(II) (1) is reported with the aim to produce self consistent evidence for a significant NLO response of this kind of push-pull porphyrin chromophore. The experimental multitechnique approach is based on the EFISH technique, working with a non-resonant incident wavelength of 1.907 μm, on the solvatochromic method and finally on a vibrational method, avoiding any fluorescence or resonance interference. A theoretical MNDO-TDHF evaluation of the zero-frequency quadratic and cubic hyperpolarizabilities of an ab initio optimized planar structure is also reported. The order of magnitude of the quadratic hyperpolarizability of (1) at zero frequency (β0), was found to be significantly lower than that reported for the corresponding Cu (II) or Zn (II) complexes with the same push-pull porphyrin chromophore.

scholarly journals The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian

2001 ◽  
Vol 114 (14) ◽  
pp. 6000-6006 ◽  
Author(s):  
Kyosuke Motegi ◽  
Takahito Nakajima ◽  
Kimihiko Hirao ◽  
Luis Seijo
Keyword(s):  
Ab Initio ◽  
Potential Method ◽  
Model Potential

On the nature of the ground state of Cr(V) defects in YVO4: An ab initio model potential embedded-cluster study

2002 ◽  
Vol 90 (2) ◽  
pp. 751-758 ◽  
Author(s):  
José Luis Pascual ◽  
Zoila Barandiarán ◽  
Luis Seijo
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Model Potential

Structure, Spectroscopic Study and ab initio Calculations on Third-order Nonlinear Optical Behavior of N-(2-Hydroxy-4-methoxybenzylidene)-3- nitroaniline

2008 ◽  
Vol 63 (11) ◽  
pp. 1315-1320
Author(s):  
Hüseyin Üver ◽  
Aslı Karaka§ ◽  
Ayhan Elmalı ◽  
T. Nuri Durlu
Keyword(s):  
Ab Initio ◽  
Nonlinear Optical ◽  
Photon Absorption ◽  
X Ray Diffraction ◽  
Third Order ◽  
Hartree Fock ◽  
H Nmr ◽  
Calculation Results ◽  
Zero Values ◽  
Optical Behavior

Abstract N-(2-hydroxy-4-methoxybenzylidene)-3-nitroaniline (1) has been synthesized and characterized by X-ray diffraction analysis, FTIR and 1H NMR spectroscopy. The maximum one-photon absorption (OPA) wavelengths recorded by quantum mechanical computations using a configuration interaction (CI) method are estimated in the UV region to be shorter than 450 nm, showing good optical transparency to the visible light. We have computed both dispersion-free (static) and also frequency-dependent (dynamic) linear polarizabilities (α) and second hyperpolarizabilities (γ) by using the time-dependent Hartree-Fock (TDHF) method to provide an insight into the microscopic third-order nonlinear optical (NLO) behavior of the title compound. The ab initio calculation results with non-zero values on (hyper)polarizabilities indicate that the synthesized molecule might possess microscopic third-order NLO phenomena.

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