Time-dependent Hartree–Fock schemes for analytical evaluation of the Raman intensities

2001 ◽  
Vol 115 (14) ◽  
pp. 6293-6299 ◽  
Author(s):  
Olivier Quinet ◽  
Benoı̂t Champagne
Keyword(s):  
Time Dependent ◽  
Analytical Evaluation ◽  
Hartree Fock ◽  
Raman Intensities

scholarly journals Theoretical and experimental comparative studies of nonlinear optical properties for selected melaminium compounds

2010 ◽  
Vol 8 (6) ◽  
pp. 1192-1202 ◽  
Author(s):  
Marek Drozd ◽  
Mariusz Marchewka
Keyword(s):  
Optical Properties ◽  
Acetic Acid ◽  
Nonlinear Optical ◽  
Time Dependent ◽  
X Ray ◽  
Hartree Fock ◽  
Optical Applications ◽  
Experimental Values ◽  
Nonlinear Optical Applications ◽  
Theoretical Results

AbstractThe bis(melaminium) sulphate dihydrate, 2,4,6-triamine-1,3,5-triazin-1,3-ium tartrate monohydrate, 2,4,6-triamine-1,3,5-triazin-1-ium hydrogenphthalate, 2,4,6-triamine-1,3,5-triazin-1-ium acetate acetic acid solvate monohydrate, 2,4,6-triamine-1,3,5-triazin-1-ium bis(selenate) trihydrate, melaminium diperchlorate hydrate, melaminium bis(trichloroacetate) monohydrate and melaminium bis(4-hydroxybenzenesulphonate) dihydrate were discovered recently as perspective materials for nonlinear optical applications. On the basis of X-ray structures for eight melaminium compounds the time dependent Hartree Fock (TDHF) method was used for calculation of the polarizability, and first and second hyperpolarizability. Detailed directional studies of calculated hyperpolarizability for all investigated melaminium compounds are shown. The theoretical results are compared with experimental values of β.

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