We present a systematic study of the static electric hyperpolarizability of Ga(2)As(2). The authors rely on finite-field high-level ab initio calculations with carefully optimized basis sets. Their best values for the mean and the anisotropy of the dipole polarizability are alpha=158.57 and Deltaalpha=130.33e(2)a(0) (2)E(h) (-1). For the hyperpolarizability we propose an estimate gamma=(155+/-15)x10(3)e(4)a(0) (4)E(h) (-3), which does not agree with the negative value predicted by Lan et al. [J. Chem. Phys. 124, 094302 (2006)]. Density functional theory based methods yield values close to those predicted by conventional ab initio methods. The (hyper)polarizability components are particularly enhanced along the direction defined by the Ga-Ga axis.
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http://dx.doi.org/10.1063/1.2723116 | DOI Listing |
Molecules
December 2024
Department of Physical and Quantum Chemistry, Wrocław University of Science and Technology, 50-370 Wrocław, Poland.
We report the results of calculations of the linear polarizability and second hyperpolarizability of the H molecule in the bond dissociation process. These calculations were performed for isolated molecules, as well as molecules under spatial confinement. The spatial confinement was modeled using the external two-dimensional (cylindrical) harmonic oscillator potential.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad-22060, Pakistan.
The design and synthesis of nonlinear optical (NLO) materials are rapidly growing fields in optoelectronics. Considering the high demand for newly designed materials with superior optoelectronic characteristics, we investigated the doping process of Group-IIIA elements (namely, B, Al and Ga) onto alkali metal (AM = Li, Na and K)-supported COLi (AM@COLi) complexes to enhance their NLO response. The AM-COLi complexes retained their structural features following interaction with the Group-IIIA elements.
View Article and Find Full Text PDFAdv Sci (Weinh)
December 2024
School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou, Jiangsu Province, 225000, P. R. China.
Chalcogenides are the most important infrared nonlinear optical (NLO) material candidates, and the exploration of high-performance ones is attractive and challengeable. Hitherto, there is no NLO scandium (Sc) chalcogenides experimentally studied. Here, new quaternary Sc thiophosphate CsScPS (CSPS) was synthesized by the facile metal oxide-boron-sulfur/reactive flux hybrid solid-state method.
View Article and Find Full Text PDFSpectrochim Acta A Mol Biomol Spectrosc
December 2024
Institute of Chemistry, The Islamia University of Bahawalpur, Baghdad-ul-Jadeed Campus, Bahawalpur 63100, Pakistan.
This study explores the nonlinear optical (NLO) and photophysical properties of newly designed naphthyridine derivatives by density functional theory (DFT). The first hyperpolarizability (β), a key indicator of NLO activity, varies significantly depending on the substituent groups. N-substituted compounds (IUB-N series) generally show lower β values, while compounds with electron donor/acceptor groups (IUB-P series) demonstrate a broader range, with IUB-A-02 achieving the highest β value of 16,362 a.
View Article and Find Full Text PDFJ Mol Model
December 2024
Department of Chemistry, Faculty of Science, Ege University, TR-35100, Bornova, Izmir, Türkiye.
Context: Isatin-Schiff bases have wide applications in chemistry. The π conjugated electronic system and heterocylic structure of these materials make them valuable for use as photosensitized materials. The delocalization of π-electrons throughout the structure causes the UV-vis absorption spectra to shift to longer wavelengths.
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