A complete update of spectroscopic line parameters for the 10-microm bands of ozone is reported. The listing contains calculated positions, intensities, lower state energies, and air- and self-broadened halfwidths of more than 53,000 lines. The results have been generated using improved spectroscopic parameters obtained in a number of recent high resolution laboratory studies. A total of eighteen bands of (16)O(3) (sixteen hot bands plus the nu(1) and nu(3) fundamentals) are included along with the nu(1) and nu(3) fundamentals of both (16)O(16)O(18)O and (16)O(18)O(16)O. As shown by comparisons of line-by-line simulations with 0.003-cm(-1) resolution balloon-borne stratospheric solar spectra, the new parameters greatly improve the accuracy of atmospheric calculations in the 10-microm region, especially for the isotopic (16)O(16)O(18)O and (16)O(18)O(16)O lines.
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http://dx.doi.org/10.1364/AO.29.003667 | DOI Listing |
ACS Appl Mater Interfaces
January 2025
Department of Physics and Astronomy & Wright Center for Photovoltaic Innovation and Commercialization, The University of Toledo, Toledo, Ohio 43606, United States.
Wide band gap FACsPb(IBr) perovskite photovoltaic (PV) devices are measured by spectroscopic ellipsometry in the through-the-glass configuration and analyzed to determine the complex optical property spectra of the perovskite absorber as well as the structural properties of all constituent layers. This information is used to simulate external quantum efficiency (EQE) spectra, to calculate PV device performance parameters such as short circuit current density, open circuit voltage, fill factor, and power conversion efficiency, and to develop strategies for increasing the accuracy of predictions. Simulations and calculations tend to overestimate PV device performance parameters, undermining the accuracy and usefulness of those simulations.
View Article and Find Full Text PDFHeliyon
January 2025
Department of Chemistry and Biochemistry, Thapar Institute of Engineering and Technology, Patiala, 147004, India.
Deep eutectic solvents (DESs) have attracted significant attention in recent years due to its environment friendly characteristics and its participation in the multi-heteroatom doping of carbon quantum dots (CQDs). In this work, we present a simple, fast, and environment-friendly microwave synthesis approach for the synthesis of DES-assisted nitrogen and chloride co-doped CQDs (N,Cl-CQDs) using a choline chloride-urea based DES. A biomass-based precursor, i.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Department of Chemistry and Biochemistry, The University of Alabama, Tuscaloosa, Alabama 35487-0336, United States.
The bonding and spectroscopic properties of LaX and AcX (X = O and F) diatomic molecules were studied by high-level ab initio CCSD(T) and SO-CASPT2 electronic structure calculations. Bond dissociation energies (BDEs) were calculated at the Feller-Peterson-Dixon (FPD) level. Potential energy curves and spectroscopic constants for the lowest-lying spin-orbit Ω states were obtained at the SO-CASPT2/aQ-DK level.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Department of Earth and Environmental Science, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6243, USA.
The detection of HC(S)CN in TMC-1 suggests that HC(S)NC may also exist. To aid in its possible detection, HC(S)NC and its deuterated isotopologue DC(S)NC were investigated via high-level ab initio methods, specifically CCSD(T) and CCSD(T)-F12. By utilizing multidimensional potential energy surfaces derived from explicitly correlated coupled-cluster calculations, we analyzed their geometrical parameters, vibrational frequencies, rotational constants, and a comprehensive set of spectroscopic constants generated via the vibrational second-order perturbation theory, vibrational self-consistent field, and vibrational configuration interaction theory(VCI) approaches.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Institute of Metal Physics, Russian Academy of Sciences-Ural Division, 620990 Yekaterinburg, Russia.
The crystal and electronic structure of ZrxTi1-xSe2 (0 < x < 1) compounds and their electrical resistivity have been studied in detail for the first time. A combination of soft x-ray spectroscopic methods (XPS, XAS, and ResPES) was used to investigate the electronic structure. The lattice parameters as a function of the metal concentration x obey Vegard's law.
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