Yakimanski, A. V. ; Kolb, Ute ; Matveeva, G. N. ; Voigt-Martin, I. G. ; Tenkovtsev, A. V. (1997)
The Use of Structure Analysis Methods in Combination with Semi-empirical Quantum-Chemical Calculations for the Estimation of Quadratic Nonlinear Optical Coefficients of Organic Crystals.
In: Acta Crystallographica Section A Foundations of Crystallography, 53 (5)
doi: 10.1107/S010876739601570X
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
An effective search for new organic crystals for prospective use in nonlinear optical (NLO) applications requires quantitative and fast experimental determination of their NLO properties at a molecular level. However, the growth of sufficiently large single crystals, which are needed for structural analysis and refinement by X-ray methods, is a time-consuming and sometimes impossible task. Single crystals of a considerably smaller size may be effectively used for complete structural analysis by electron diffraction combined with simulation methods. When the crystal structure of a given compound is known, its NLO properties may be estimated using quantum-chemical methods for calculation of the molecular nonlinearity tensor and the relationships between its components and the macroscopic coefficients of the crystalline nonlinearity tensor. In the present work, the semiempirical PM-3 method was employed for this aim.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 1997 |
| Autor(en): | Yakimanski, A. V. ; Kolb, Ute ; Matveeva, G. N. ; Voigt-Martin, I. G. ; Tenkovtsev, A. V. |
| Art des Eintrags: | Bibliographie |
| Titel: | The Use of Structure Analysis Methods in Combination with Semi-empirical Quantum-Chemical Calculations for the Estimation of Quadratic Nonlinear Optical Coefficients of Organic Crystals |
| Sprache: | Deutsch |
| Publikationsjahr: | 1997 |
| Ort: | Oxford |
| Verlag: | Wiley |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Acta Crystallographica Section A Foundations of Crystallography |
| Jahrgang/Volume einer Zeitschrift: | 53 |
| (Heft-)Nummer: | 5 |
| DOI: | 10.1107/S010876739601570X |
| Kurzbeschreibung (Abstract): | An effective search for new organic crystals for prospective use in nonlinear optical (NLO) applications requires quantitative and fast experimental determination of their NLO properties at a molecular level. However, the growth of sufficiently large single crystals, which are needed for structural analysis and refinement by X-ray methods, is a time-consuming and sometimes impossible task. Single crystals of a considerably smaller size may be effectively used for complete structural analysis by electron diffraction combined with simulation methods. When the crystal structure of a given compound is known, its NLO properties may be estimated using quantum-chemical methods for calculation of the molecular nonlinearity tensor and the relationships between its components and the macroscopic coefficients of the crystalline nonlinearity tensor. In the present work, the semiempirical PM-3 method was employed for this aim. |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Geowissenschaften > Fachgebiet Geomaterialwissenschaft |
| Hinterlegungsdatum: | 04 Dez 2023 12:44 |
| Letzte Änderung: | 04 Dez 2023 12:44 |
| PPN: | 513640932 |
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