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The three-body effects in interaction induced electric properties of selected hydrogen-bonded systems

Skwara B., Bartkowiak W.

Scientific Bulletin. Physics / Lodz University of Technology

2006

Vol. 26

21-27

In the present work the role of the three-body effects in the interaction induced electronic electric properties of the selected hydrogen-bonded systems (trimers of urea, fluoroacetylene and diformamide) has been investigated. The two- and three-body components of interaction-induced dipole moment , polarizability and first-order hyperpolarizability have been calculated at the MP2/aug-cc-pVDZ level of theory. The contribution of the three body terms into the total interaction induced properties as well as the cooperativity of these terms have been analyzed.

W pracy zaprezentowano wyniki obliczeń dwu- i trójciałowych składowych indukowanych oddziaływaniem właściwości optycznych modelowych układów molekularnych tworzących wiązania wodorowe. Analiza prezentowanych rezultatów prowadzi do lepszego zrozumienia tzw. zjawisk kooperatywnych, które jak się wydaje, pełnią istotną rolę w kształtowaniu struktury materiałów molekularnych. Oblicznia statycznych elektronowych własności optycznych oraz ich indukowanych oddziaływaniem odpowiedników wykonano stosując algorytm skończonego pola (FF) na poziomie metody MP2/aug-cc-pVDZ.

Chemical bond analysis on second order nonlinear optical properties of Na2SeO4źH2O

Xue D., Betzler K., Hesse H., Ratajczak H.

Bulletin of the Polish Academy of Sciences. Chemistry

2002

Vol. 50, No. 3

289-297

Second order nonlinear optical properties of Na(2)SeO(4)-H(2)SeO(3)-H(2)O crystals with hydrogen bonds have been quantitatively studied from the chemical bond viewpoint. Contributions of all constituent chemical bonds to the total linear and nonlinear optical properties of this crystal at Lambda = 0.8716 um have been determined. The chemical bond method quantitatively expresses those contributions. The current calculation shows that hydrogen bonds play a very important role in contributing to the total linear-and nonlinear optical properties of Na(2)SeO(4)-H(2)SeO(3)-H(2)O. Our results show that the coordination environments of the hydrogen bonds strongly affect their contributions to the optical response of the host crystal. Therefore, a successful selection of the excellent coordination environment of hydrogen bonds would help us to find good materials suitable for efficient second harmonic generation.

Novel inorganic hydrogen-bonded crystals with nonlinear optical properties

Baran J., Debrus S., May M., Ratajczak H.

Bulletin of the Polish Academy of Sciences. Chemistry

2000

Vol. 48, No. 2

113-116

Four inorganic hydrogen-bonded crystals with second-order nonlinear properties have been discovered: K4LiH3(SO4)4, Na(2)SeO(4)o H(2)SeO(3) o H(2)O, Cs(1), (5)Li and NH4HSeO4.

Hydrogen-bonded organic solids with nonlinear optical properties

Ratajczak H., Debrus S., May M., Barycki J., Baran J.

Bulletin of the Polish Academy of Sciences. Chemistry

2000

Vol. 48, No. 3

189-192

Nonlinear Optical Properties for eight organic crystals (1-acetyloamino-1-phenyl methylphosphonous, 1- aminoethylphosphonic acid, [N-benzylamino)methyl] phenylo phosphonic acid, hippuric acid (benzaminoacetic acid), (+)-bromosuccinic acid, L-lysine, L-histidine) have been determined by the powder method.