Optical absorption spectra of H center in CsBr

H center in CsBr is studied and found to have two σ-polarized optical absorption bands at 437 and 490 nm and one π-polarized band at 1062 nm. Oscillator strengths of these three bands are found to be in the ratio of 1:0.2:0.003.     

Ultraviolet reflectivity spectra of CuInSe2, CuInTe2 and CuGaTe2

Reflectivity spectra of CuInSe₂, CuInTe₂ and CuGaTe₂ are measured in the photon energy range from 2 to 9 eV. All compounds exhibit nearly the same reflectivity structures, and a comparison with measurements on the other Cu-III-VI₂ semiconductors shows that the band structures of all Cu-III-VI₂ compounds should be very similar except the energy range near the fundamental edge.     

The lattice dynamics of CsCl,CsBr and CsI

Calculated dispersion curves and frequency spectra are presented for CsCl, CsBr and CsI. These calculations have been made using the deformation dipole model including both first and second neighbor non-coulomb forces. The best fit to the experimental results is provided by a simple five parameter first neighbor model.     

Optical spectra and energy band structure of AgAsS2 crystals

Ground and excited states of three exciton series are observed in the region of fundamental absorption edge of AgAsS₂ crystals. The contours of exciton reflection spectra are calculated and the main parameters of excitons and energy bands are determined in the center of Brillouin zone. The optical reflection spectra are investigated at 30 K in E∥c and E⊥c polarizations in AgAsS₂ crystals in the region of 2-6 eV. The optical functions are calculated from the reflection spectra and a scheme of electronic transitions responsible for peculiarities of reflection spectra deep into the absorption band is proposed.     

X-ray and UV photoelectron spectra of the oxides NbO2, MoO2 and RuO2

HeI and Mg Kα_1,2 valence band photoelectron spectra of polycrystalline samples of NbO₂, MoO₂ and RuO₂ are reported. A marked increase is observed in the intensity of the metal 4d structure, relative to that due to oxygen 2p electrons, on changing from X-ray to UV excitation. The superior resolution of the 4d signals in the HeI spectra reveals the presence of the Fermi edge in the metallic oxides MoO₂ and RuO₂. In addition, the HeI spectrum of MoO₂ shows a splitting of the metal 4d signal, confirming established ideas concerning the electronic structure of such materials.     

Photoelectron and electronic absorption spectra of SCl2, S2Cl2, S2Br2 and (CH3)2S2

Photoelectron and electronic absorption spectra of SCl₂, S₂Cl₂, S₂Br₂, and (CH₃)₂S₂ have been measured and analyzed. Quantum chemical calculations (CNDO/ 2 and MWH (Mulliken-Wolfsberg-Helmholtz) have been carried out and the electronic structures have been described in terms of molecular orbital theory. The variation in differential photoionization cross-section as a function of incident photon energy and results of MO computations are used to identify ionization bands and assign ground state MO configurations. Suggested ground state electronic structures coupled with computed virtual MO's are used to interpret the visible and near-ultraviolet electronic absorption spectra. The low energy excited states are described as molecular states followed by the initial members of Rydberg series. Calculated oscillator strengths for molecular transitions are in good agreement with those observed experimentally. Quantum defects, δ, for the Rydberg states have been calculated from the Rydberg equation using the adiabatic first ionization potential.     

K-shell excitation spectra of CO,N2 and O2

Electron energy loss spectra of CO, N₂ and O₂ have been recorded in the regions of carbon, nitrogen and oxygen K-shell excitation and ionisation. These results are compared to previous energy loss, photoabsorption and theoretical studies of the same spectral regions. Several inconsistencies in the published spectra are clarified in the present work. Comparisons with recent calculations of the K-shell continua of these molecules are presented. Vibrational structure in the K → π * transitions of CO (C 1s) and N₂ (N 1s) has been resolved in high-resolution studies (< 0.1 eV FWHM) of these species.     

Optical absorption spectra of PtO and Pt2 in rare-gas matrices

The diatomic molecules, PtO and Pt₂, as well as atomic Pt, were isolated in Ar and Kr matrices at a temperature of ca.12K. The absorption spectra of these species were photographed in the wavelength region 2500–9000 Å. Probably three systems of PtO were observed but none of them seemed to correspond to the earlier analyzed intense systems of gaseous PtO having a ¹Σ state, designated X¹Σ, as their common lower state. The assumption that this state should be the ground state of PtO is thus rather uncertain. A single progression of sharp bands in the near-infrared spectrum was ascribed to the dimer Pt₂. In addition, some absorption lines due to Pt atoms were found in the ultraviolet region.     

Optical absorption spectra of Nd2(SO4)38H2O complexes in solution

The values of Slater-Condon, spin-orbit, Racah, and Judd-Ofelt intensity parameters are reported. Observed energy levels and spectral intensities have been correlated with theoretically computed values. The nature of bonding in Nd³⁺ complexes is discussed. The oscillator strength of the hypersensitive transition decreases with a decrease of the Judd-Ofelt T₂ parameter.     

Raman spectra of TiO2-II,TiO2-III,SnO2, and GeO2 at high pressure

Raman spectra of the orthorhombic (II) and high pressure (III) phases of titanium dioxide at pressures to 372 kbar and effects of temperature and hydrostatic pressure on Raman spectra of the tetagonal cassiterite-like phases of TiO₂, GeO₂ and SnO₂ are described. At room temperature, the TiO₂ II–III transition is sluggish, and metastable coexistence was observed from 200 to 300 kbar. The Raman spectra of TiO₂-III imply that its primitive cell contains at least four formula units; however, the structure could not be established from the Raman spectra and available powder X-ray diffraction patterns.The temperature and pressure dependences of the spectrum of the tetragonal MO₂ phases together with bulk moduli and thermal expansion data were used to evaluate the pure-volume and pure-temperature contributions to the isobaric temperature dependence of the Raman frequencies. Large anharmonicities in TiO₂ are attributed to hybridization of the oxygen p states with the d states of the Ti ion. GeO₂, where p-electron bonding is involved, is much less Enharmonic.     

Na5, Na6和Na7团簇光学吸收谱的理论研究

以含时密度泛函理论为基础，结合从头赝势方法运用含时局域密度近似计算了Na₅，Na₆和Na₇团簇的动力学极化强度，并通过傅里叶变换得出了团簇的光学吸收谱.研究表明，计算结果可以较好地再现实验谱，而且Na₆和Na₇团簇的结果和组态相互作用的结果符合较好.二维结构和三维结构的Na₆团簇的计算结果表明，只有二维结构可出现低于2 eV以下的峰，而且二维结构光谱的计算结果与实验结果符合较好. 关键词： 光吸收谱 Na团簇 含时局域密度近似     

Some properties of the phonon spectra of transition metal disilicides VSi2, NbSi2, and TaSi2

The phonon spectra of metallic disilicides VSi₂, NbSi₂, and TaSi₂ have been studied in detail by inelastic neutron scattering at 300 K and specific heat measurements between 10 K and 250 K. The specific heat calculated from the generalised phonon density of states extracted from neutron measurements is in good agreement with the measured lattice contribution to the specific heat. The properties of the phonon spectra are discussed in relation with other data reported for these isostructural and isoelectronic disilicides.     

Infrared lattice vibration spectra of CuInSe2 and CuGaTe2

The lattice vibration spectra of CuInSe₂ and CuGaTe₂ were investigated by infrared reflectivity measurements in the wavenumber range from 55 to 5000 cm^?1. The mode energies were determined by a Kramers-Kronig analysis of the spectra. The results are compared with existing measurements and some general trends in the phonon energies of the I-III-VI₂ compounds are discussed.     

Raman spectra of CrO2 and MoO2 single Crystals

The Raman spectra of single crystals of CrO₂ and MoO₂ have been studied from 77°K to 500°K for a comparison with the heavily damped phonon features in metallic VO₂. The spectrum of MoO₂ is very similar to that of monoclinic VO₂ whereas CrO₂ exhibits phonon spectra similar to rutile with no appreciable change at the ferromagnetic c curie temperature. The results are discussed with respect to the various models proposed for the semiconductor-to-metal transition in VO₂.     

Optical spectra of graded nanostructured TiO2 chiral sculptured thin films

The optical properties of graded chiral sculptured TiO₂ thin films in axial and non-axial excited states are calculated using the rigorous coupled wave analysis method (RCWA) in conjunction with the Bruggeman homogenization formalism. The filtering frequency and polarization selectivity of these graded nanostructured TiO₂ sculptured thin films showed dependence on both structural and deposition parameters. The results achieved are consistent with the experimental data [K. M. Krause and M. J. Bret, Adv. Funct. Mater. 18 (2008) 3111].     

A theoretical study of photoelectron spectra of NbO2, MoO2 and RuO2 by cluster models

DV-Xα calculations have been applied to various small clusters of rutile-family dioxides (NbO₂, MoO₂ RuO₂). It appears that by taking into consideration the potential due to the atomic charges, the density, the ionization cross sections of the energy levels, and by summing the density of states (DOS) of the two different clusters representing surface structures, computations on even small clusters provide information which compares well with the experimental XPS spectra.     

GeO2-Sb22O3-K22O玻璃空芯光纤材料的光学特性研究

系统地研究了传输CO2激光用的新型光纤材料GeO2-Sb2O3-K2O玻璃空芯光纤的光学特性。通过理论计算,得到了该材料nr＜1的波长范围,消光系数Ｋ和损耗系数a,通过工艺和材料的选择,使a理论值达到0.05 dB/m。同时讨论了HE11,TM01,TE01模式损耗和频率的关系。     

Complete first-order Raman spectra of the pyrite structure compounds FeS2, MnS2 AND SiP2

The first-order Raman spectra of FeS₂, MnS₂ and SiP₂ are measured at room temperature. The frequencies of all Raman-active phonons are obtained. We describe the displacement patterns and discuss the extent to which the concept of a molecular crystal can be applied.     

Optical spectra of Dy in KY3F10 and LiLuF4 crystalline fibers

Visible optical properties of two crystalline fibers (KY₃F₁₀ and LiLuF₄) doped with Dy³⁺ have been investigated. In particular, the room-temperature absorption spectra have been analyzed using the Judd–Ofelt theory and the intensity parameters have been obtained. A criterion suitable for determining the proper choice of the dopant composition to tailor the luminescence properties of the crystals is proposed.