• Title/Summary/Keyword: Spectroscopic constants

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Quantum Mechanical Calculation of Spectroscopic Constants of ClO and $CIO^+$

  • Hae-Sun Song;Eun-Mo Sung
    • Bulletin of the Korean Chemical Society
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    • v.14 no.4
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    • pp.476-480
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    • 1993
  • The ab initio calculations were performed on ClO and $ClO^+$ using the configuration interaction and M${\phi}$ller-Plesset methods of several different levels of approximation. Three different basis sets, 66 contracted Gaussian-type orbitals,6-31$G^*$ and 6-311$G^*$, were employed in this calculation. The results of calculation were compared with the experimental values of ClO. The values from the calculation with 66cGTO basis set gave excellent agreement with the experimental values. The spectroscopic constants of $ClO^+$ were also predicted.

Optical Constants and Dispersion Parameters of CdS Thin Film Prepared by Chemical Bath Deposition

  • Park, Wug-Dong
    • Transactions on Electrical and Electronic Materials
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    • v.13 no.4
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    • pp.196-199
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    • 2012
  • CdS thin film was prepared on glass substrate by chemical bath deposition in an alkaline solution. The optical properties of CdS thin film were investigated using spectroscopic ellipsometry. The real (${\varepsilon}_1$) and imaginary (${\varepsilon}_2$) parts of the complex dielectric function ${\varepsilon}(E)={\varepsilon}_1(E)+i{\varepsilon}_2(E)$, the refractive index n(E), and the extinction coefficient k(E) of CdS thin film were obtained from spectroscopic ellipsometry. The normal-incidence reflectivity R(E) and absorption coefficient ${\alpha}(E)$ of CdS thin film were obtained using the refractive index and extinction coefficient. The critical points $E_0$ and $E_1$ of CdS thin film were shown in spectra of the dielectric function and optical constants of refractive index, extinction coefficient, normal-incidence reflectivity, and absorption coefficient. The dispersion of refractive index was analyzed by the Wemple-DiDomenico single-oscillator model.

Determination of optical constants and thickness of organic electroluminescence thin films using variable angle spectroscopic ellipsometry (가변입사각 분광타원 법을 이용한 유기 발광 박막의 광학상수 및 두께 결정)

  • 김상열;류장위;김동현;정혜인
    • Korean Journal of Optics and Photonics
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    • v.12 no.6
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    • pp.472-478
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    • 2001
  • We determined the optical constants and thickness of organic electroluminescence thin films using variable angle spectroscopic ellipsometry. Using the measured transmittance spectra and the spectroscopic ellipsomeoy data of the organic films on glass substrates in the optically transparent region, we determined the effective thickness and the refractive indices of organic thin films. Then by applying a numerical inversion method to variable angle spectro-ellipsometry data, we determined the complex refractive index at each wavelength including the optically absorbing region, as well as the thickness and surface micro-roughness of the organic thin films. The calculated transmittance spectra showed a tight agreement with the measured ones, confining the validity of the present model analysis.

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The ab Initio Calculation of the Spectroscopic Properties of FO and FO$^+$

  • Sung, Eun-Mo
    • Bulletin of the Korean Chemical Society
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    • v.10 no.4
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    • pp.377-381
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    • 1989
  • The spectroscopic properties of $FO^+$ and FO were investigated by ab initio calculation. Several different levels of theory, $MP3/6-31G^*,\;MP4/6-311G^*\;and\;CISD/6-31G^*$, were tried and compared with experimental results of FO. In the overall performance the CISD showed the best agreement. Based on these results the spectroscopic constants of $FO^+$ are predicted.

Spectroscopic Characterization of Aqueous and Colloidal Am(III)-CO3 Complexes for Monitoring Species Evolution

  • Hee-Kyung Kim
    • Journal of Nuclear Fuel Cycle and Waste Technology(JNFCWT)
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    • v.20 no.4
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    • pp.371-382
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    • 2022
  • Carbonates are inorganic ligands that are abundant in natural groundwater. They strongly influence radionuclide mobility by forming strong complexes, thereby increasing solubility and reducing soil absorption rates. We characterized the spectroscopic properties of Am(III)-carbonate species using UV-Vis absorption and time-resolved laser-induced fluorescence spectroscopy. The deconvoluted absorption spectra of aqueous Am(CO3)2- and Am(CO3)33- species were identified at red-shifted positions with lower molar absorption coefficients compared to the absorption spectrum of aqua Am3+. The luminescence spectrum of Am(CO3)33- was red-shifted from 688 nm for Am3+ to 695 nm with enhanced intensity and an extended lifetime. Colloidal Am(III)-carbonate compounds exhibited absorption at approximately 506 nm but had non-luminescent properties. Slow formation of colloidal particles was monitored based on the absorption spectral changes over the sample aging time. The experimental results showed that the solubility of Am(III) in carbonate solutions was higher than the predicted values from the thermodynamic constants in OECD-NEA reviews. These results emphasize the importance of kinetic parameters as well as thermodynamic constants to predict radionuclide migration. The identified spectroscopic properties of Am(III)-carbonate species enable monitoring time-dependent species evolution in addition to determining the thermodynamics of Am(III) in carbonate systems.

Determination of Optical Constants of ZnS Using Jellison-Modine Dispersion Relation (Jellison Modine 분산식을 이용한 ZnS의 광학상수 결정)

  • Park, Myung-Hee
    • Journal of Korean Ophthalmic Optics Society
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    • v.12 no.1
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    • pp.85-90
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    • 2007
  • We deposited thin films of ZnS(Zinc Sulphide), in which was used antireflection coating material of glasses-lens on silicon and slide-glass substrates using spin coating method, and measured spectra of ellipsometry angles ${\Delta}$ and ${\Psi}$ in the photon-energy range of 1.5~5.0 eV using a variable angle spectroscopic ellipsometer. The optical constants, refractive index and extinction coefficient, of ZnS were determined via the dispersion parameters extracted from the curve-fitting process based on Jellison-Modine dispersion function.

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Determination of Optical Constants of Organic Light-Emitting-Material Alq3 Using Jellison-Modine Dispersion Relation (Jellison Modine 분산식을 이용안 유기발광물질 Alq3의 광학상수 결정)

  • Park, Myung-Hee;Lee, Soon-Il;Koh, Ken-Ha
    • Journal of Korean Ophthalmic Optics Society
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    • v.10 no.4
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    • pp.267-272
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    • 2005
  • We deposited thin films of organic light-emitting-material $Alq_3$(alumina quinoline) on silicon and slide-glass substrates using thermal evaporation method, and measured spectra of ellipsometry angles ${\Delta}$ and ${\Psi}$ in the photon-energy range of 1.5~5.0 eV using a variable angle spectroscopic ellipsometer. The optical constants, refractive index and extinction coefficient, of $Alq_3$ were determined via the dispersion parameters extracted from the curve-fitting process based on Jellison-Modine dispersion function. The reliability of determined optical constants were verified through the comparison of measured and simulated transmittance curves and the good agreement between simulated absorption-coefficient curves and absorbance spectra measured using a spectrophotometer.

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Characterization of $Si_{1-x}Ge_x$ alloy by Spectroscopic ellisometry ($Si_{1-x}Ge_x$ 박막의 Spectroscopic ellisometry 분석)

  • Eo, Yoon-Pil;Hwang, Seok-Hee;Tae, Heung-Sik;Whang, Ki-Woong
    • Proceedings of the KIEE Conference
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    • 1994.11a
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    • pp.240-242
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    • 1994
  • Spectroscopic ellipsometry(SE) was employed to characterize the Si/$Si_{1-x}Ge_x$ heterostructure. The dielectric function spectrum of $Si_{1-x}Ge_x$ at an arbitrary x value in the spectral range of $1.5{\sim}4.5\;eV$ was computed by EMA (effective medium approximation) model using the available optical constants measured at a number of fixed x values of Ge composition. The thickness and the Ge composition of $Si_{1-x}Ge_x$ measured by SE was compared with those measured by RBS. DC bias effect on the $E_2$ peak of dielectric function spectra was studied.

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