Analytical time-dependent Hartree-Fock evaluation of the dynamic zero-point vibrationally averaged (ZPVA) first hyperpolarizability

2003 ◽  
Vol 118 (2) ◽  
pp. 505-513 ◽  
Author(s):  
Oliver Quinet ◽  
Bernard Kirtman ◽  
Benoı̂t Champagne
Keyword(s):  
Zero Point ◽  
Time Dependent ◽  
First Hyperpolarizability ◽  
Hartree Fock ◽  
Analytical Time

Analytical Time-Dependent Hartree-Fock Scheme to Evaluate the Vibrational (Hyper)Polarizabilities

2009 ◽  
Author(s):  
Vincent Liégeois ◽  
Benoi^t Champagne ◽  
George Maroulis ◽  
Theodore E. Simos
Keyword(s):  
Time Dependent ◽  
Hartree Fock ◽  
Analytical Time

Ab initio Hartree-Fock Investigation of π-Conjugated Compounds Presenting Large βv/βe Ratio: Merocyanines

1998 ◽  
Vol 63 (9) ◽  
pp. 1295-1308 ◽  
Author(s):  
Benoît Champagne ◽  
Thierry Legrand ◽  
Eric A. Perpete ◽  
Olivier Quinet ◽  
Jean-Marie André
Keyword(s):  
Ab Initio ◽  
First Hyperpolarizability ◽  
Conjugated Molecules ◽  
Hartree Fock ◽  
Experimental Discovery ◽  
Conjugated Compounds ◽  
Molecular Frame

CHF/6-311G* calculations of the first electronic and vibrational hyperpolarizabilities reveal that merocyanines present a substantial βv/βe ratio under their quinonoid nonpolar form. It originates from a large vibrational first hyperpolarizability whereas its electronic counterpart is small for this class of push-pull π-conjugated molecules. The transition from the quinonoid to the aromatic configuration is accompanied by an increase of βe and a decrease of the βv/βe ratio as well as by a ≈ 180° rotation in the plane of the molecule of βe and βv with respect to the molecular frame. Our results support the recent experimental discovery that antiparallel aggregation of aromatic and quinonoid forms of merocyanine is energetically favoured and that their first hyperpolarizabilities, which combine constructively, present both electronic and non purely electronic origins.

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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