- 标题
- 摘要
- 关键词
- 实验方案
- 产品
-
Analysis of the A ??=1 a?? X 3?￡a??0+ transition of PtS observed by intracavity laser spectroscopy with fourier transform detection (ILS-FTS), and computational studies of electronic states of PtS
摘要： The (0,0) and (1,0) vibrational bands of the A U?1 e X 3S?0t transition of PtS have been observed in high resolution absorption measurements recorded using intracavity laser spectroscopy with Fourier transform detection (ILS-FTS). Hyper?ne structure in 195PtS lines was observed in the Q-branches only, due to the interaction of an unknown U?0? state with the f levels of the A U?1 state. The new (0,0) vibrational band has been rotationally analyzed and ?t using PGOPHER. Results from the spectral analysis including deperturbation of the (0,0) band of the A U?1 state are presented. Potential energy curves, spectroscopic constants, and transition dipole moments are presented for L-S and U electronic states with Te < 25,000 cm?1, based on high-level ab initio calculations. Experimentally observed electronic states of PtS are correlated to predicted states.
关键词： Platinum sul?de,PtS,High-resolution electronic spectra of metal-containing radicals,Ro-electronic analysis,ILS-FTS,Perturbation analysis
更新于2025-09-23 15:21:01
-
Sol-Gel Synthesis and Spectral Characterizations of (35-x)B2O3-65Bi2O3-x Fe2O3 Glass System
摘要： Sol-gel technique was used to prepare glasses of the (35-x)B2O3-65Bi2O3-x Fe2O3 (0.1≤ x ≤ 0.4) system (A1-A4: x = 0.1, 0.2, 0.3, 0.4). The local structure and symmetry around trivalent iron were determined by studying X-band powder EPR spectra at room temperature. The EPR spectra of trivalent iron in glass samples are characterized by a more intense line at g = 4.2 and a less intense line at g = 2.0. The EPR line at g = 4.2 is attributed to trivalent iron in rhombic octahedral environment. The line at g = 2.0 is because of two or more trivalent iron coupling through dipole-dipole interactions in distorted octahedral symmetry. The intensity of EPR lines is dependent of Fe2O3 content in the glass samples. At higher concentration of Fe2O3, EPR line at g = 4.2 is less intense whereas the line at g = 2.0 is more intense which is ascribed to the formation of clusters of trivalent iron. The electronic spectra of glass samples show two broad bands corresponding to d-d transition in the range 410-450 nm and in the range 530-570 nm, respectively which are assigned to trivalent iron in distorted octahedral environment.
关键词： Glass samples,Dipole-dipole interaction,Electronic spectra,Sol-gel technique
更新于2025-09-19 17:15:36
-
Optical Properties and Model of the Electronic and Spatial Structure of Hypercrosslinked Polystyrene
摘要： A number of hypercrosslinked polystyrene networks are studied. The networks are obtained via additional crosslinking of granules of styrene copolymer with 0.5% divinylbenzene (0.3–0.5 mm) and micro-granules with 1% divinylbenzene (3.5 μm) using monochlorodimethyl ether to densities of crosslinking from 60 to 500%. It is found that as the degree of crosslinking grows, the absorption in the electronic spectrum of the polymer extends to the visible region, and the granules change color (toward as dark as black); this phenomenon is much less expressed for microgranules and milled materials. For a consistent explanation of these two observations, assumptions are made about the appearance and increase in the contrast of density fluctuations of a tracery hypercrosslinked network and light scattering on such micro-inhomogeneities in the volume of particles of the compared series of polymers.
关键词： hypercrosslinked polystyrene,network structure,electronic spectra,degree of crosslinking
更新于2025-09-19 17:15:36
-
Theoretical study of charge-transport and optical properties of indeno[1,2- <i>b</i> ]fluorene-6,12-dione-based semiconducting materials
摘要： The conducting and optical properties of a series of indeno[1,2-b]fluorene-6,12-dione (IFD)-based molecules have been systematically studied and the influences of butyl, butylthio and dibutylamino substituents on the reorganization energies, intermolecular electronic couplings and charge-injection barriers of IFD have been discussed. The quantum-chemical calculations combined with electron-transfer theory reveal that the incorporation of sulfur-linked side chains decreases reorganization energy associated with hole transfer and optimizes intermolecular π–π stacking, which results in excellent ambipolar charge-transport properties (μh = 1.15 cm2 V?1 s?1 and μe = 0.08 cm2 V?1 s?1); in comparison, addition of dibutylamino side chains increases intermolecular steric interactions and hinders perfect intermolecular π–π stacking, which results in the weak electronic couplings and finally causes the low intrinsic hole mobility (μh = 0.01 cm2 V?1 s?1). Furthermore, electronic spectra of butyl-IFD, butylthio-IFD and dibutylamino-IFD were simulated and compared with the reported experimental data. Calculations demonstrate that IFD-based molecules possess potential for developing novel infrared and near-infrared probe materials via suitable chemical modifications.
关键词： intrinsic electron mobility,structure–function relationship,indeno[1,2-b]fluorene-6,12-dione-based molecules,density functional theory (DFT),intrinsic hole mobility,electronic spectra
更新于2025-09-09 09:28:46
-
Encyclopedia of Spectroscopy and Spectrometry || Spectroscopy of Ions ☆
摘要： Ions and radicals are transient species which are not readily accessible to conventional spectroscopic characterization. There are essentially three problems to be overcome – the production in sufficient concentration, the availability of a sensitive technique enabling their IR or electronic spectra to be recorded and the ability to identify the observed spectral features. The involvement of mass-selection not only leads to the solution of the last problem, but enables methods based on particle detection – fragment ions, electrons and photons – to be incorporated. The aim of the spectroscopic studies is, on the one hand, to provide a fingerprint of the species by its vibrational or electronic spectrum, enabling its identification in various terrestrial and space environments, and on the other hand, the spectroscopic analysis leads to information on geometric structures, force fields and fundamental interactions.
关键词： Electronic spectra,Ions,Spectroscopy,IR spectra,Mass-selection
更新于2025-09-04 15:30:14