Zur Elektronenstruktur metallorganischer Komplexe der f-Elemente, IV Zuordnung der Absorptionsbanden im Raumtemperatur-Absorptionsspektrum von Tris-(cyclopentadienyl)-uran(IV)-tetrahydroborat / The Electronic Structure of Organometallic Complexes Involving f-Electrons, IV Assignment of the Absorption Bands in the Room Temperature Absorption Spectrum of Tris-(cyclopentadienide)-uran(IV)-borohydride

1976 ◽  
Vol 31 (6) ◽  
pp. 769-773 ◽  
Author(s):  
H.-D. Ambergeb ◽  
G. R. Sienel
Keyword(s):  
Absorption Spectrum ◽  
Electronic Structure ◽  
Room Temperature ◽  
Organometallic Complexes ◽  
Energy Matrix ◽  
Absorption Bands ◽  
Complete Energy Matrix ◽  
Room Temperature Absorption Spectrum ◽  
Good Agreement

The bands of the room temperature absorption spectrum of (C5H5)3U(IV)BH4 have been identified on the basis of the complete energy matrix of the tetrahedral f2-system. Using the parameter set: F2 = 181, F4 = 33.5, F6 = 3.8, ζ5f = 1815, B4° = —495 and B6° = —292 cm-1 a good agreement between observed and calculated signals has been achieved.

ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES OF CRYSTALLINE C60

1992 ◽  
Vol 06 (06) ◽  
pp. 309-321 ◽  
Author(s):  
W.Y. CHING ◽  
MING-ZHU HUANG ◽  
YONG-NIAN XU ◽  
FANQI GAN
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Optical Spectrum ◽  
Local Density ◽  
Low Dielectric Constant ◽  
Experimental Measurements ◽  
Absorption Bands ◽  
Low Dielectric ◽  
Good Agreement

The electronic structure and optical properties of crystalline C 60 and their pressure dependence have been studied by first-principles local density calculations. It is shown that fcc C 60 has a low dielectric constant and an optical spectrum rich in structures. The spectrum shows five disconnected absorption bands in the 1.4 to 7.0 eV region with sharp structures in each band that can be attributed to critical point transitions. This is a manifestation of the localized molecular structure coupled with long range crystalline order unique to the C 60 crystal. At a sufficient high pressure, the structures in the optical spectrum start to merge due to the merging of the bands. These results are in good agreement with some recent experimental measurements.

The A2Πi–X2Πi absorption spectrum of BrO

1981 ◽  
Vol 59 (12) ◽  
pp. 1908-1916 ◽  
Author(s):  
M. Barnett ◽  
E. A. Cohen ◽  
D. A. Ramsay
Keyword(s):  
Absorption Spectrum ◽  
Absorption Spectra ◽  
Ground State ◽  
Flash Photolysis ◽  
Absorption Bands ◽  
Long Wavelength ◽  
Numbering Scheme ◽  
Ozonized Oxygen ◽  
Good Agreement

Absorption spectra of isotopically enriched 81Br16O and of normal BrO have been obtained by the flash photolysis of mixtures of bromine and ozonized oxygen. Rotational analyses are given for the 7–0, 12–0, 18–0, 19–0, 20–0, 21–0, 7–1, and 20–1 A2Π3/2–X2Π3/2 sub-bands of 81Br16O. The value for [Formula: see text] is found to be 722.1 ± 1.1 cm−1 in good agreement with the value calculated from microwave constants. Several additional bands have been found at the long wavelength end of the spectrum, necessitating a revision of the vibrational numbering scheme for both the emission and absorption bands. "Hot" bands up to ν″ = 6 have been observed in the absorption spectrum for the 2Π3/2 component of the ground state but no bands have yet been identified from the 2Π1/2 component.

Theoretical Investigation of Energy Levels Splitting of CsCdBr3:Pr3+ Crystal

2011 ◽  
Vol 418-420 ◽  
pp. 665-669
Author(s):  
Mei Ling Duan ◽  
Xiao Feng Yang ◽  
Jin Hong Li
Keyword(s):  
Crystal Field ◽  
Energy State ◽  
Energy Levels ◽  
Energy Matrix ◽  
Host Crystal ◽  
State Information ◽  
Experimental Values ◽  
Crystal Field Parameters ◽  
Complete Energy Matrix ◽  
Good Agreement

Based upon the single electron energy state information and the combination of Racah’s group-theoretical consideration with Slater’s wavefunctions, the 91×91 complete energy matrix of 4f2 configuration ion Pr3+ in C3v crystal field has been constructed. The calculated Stark energy levels of CsCdBr3:Pr3+ present a good agreement with the experimental values, which implies that the complete energy matrix method can be received as a recommendable tool to perform a theoretical analysis to the doped crystal. Besides, the influence of Pr3+ ions on the energy levels splitting of the host crystal CsCdBr3 has been compared with two doped trichlorides by Pr3+ ions, which indicates that the sixth order crystal field parameters play an indispensable role in splitting the energy levels.

Optical properties of arsenic trisulphide

1967 ◽  
Vol 297 (1449) ◽  
pp. 230-243 ◽  
Keyword(s):  
Optical Properties ◽  
Absorption Spectrum ◽  
High Energy ◽  
Refractive Indices ◽  
Optical Absorption Spectra ◽  
Absorption Bands ◽  
Axial Angle ◽  
Transmission Measurements ◽  
Additional Maximum ◽  
Good Agreement

The optical absorption spectra ( E || c , E ⊥ c ) of As 2 S 3 have been determined from transmission measurements on single crystals ranging in thickness from 550 to 0·07 μm, At 77 °K the absorption spectrum ( E || c ) consists of three absorption bands A, B and C at 23300, 24100 and 25600 cm -1 respectively. The absorption bands for E ⊥ c occur 500 cm -1 to the high energy side of those for E || c . The variation of absorption coefficient α with photon energy hv at the absorption edge (290°K) can be resolved into four regions each of which is described by the equation α = a ( hv + b ) 2 . At 290 and 77°K the single crystal reflexion spectra ( E || c , E ⊥ c ) show maxima associated with the absorption bands and an additional maximum at 35000 cm -1 . The calculated and measured reflectivities are in good agreement. Measurements have been made of the dispersion of the principal refractive indices and of the optic axial angle. The spectral distribution of photocurrent shows peaks associated with absorption bands B and C ( E || c , E ⊥ c ).

scholarly journals The Rotationally-Resolved Absorption Spectrum of Formaldehyde from 6547 to 7051 cm−1

2015 ◽  
Vol 229 (10-12) ◽  
Author(s):  
Albert A. Ruth ◽  
Uwe Heitmann ◽  
Elke Heinecke ◽  
Christa Fittschen
Keyword(s):  
Experimental Data ◽  
Absorption Spectrum ◽  
Room Temperature ◽  
Room Temperature Absorption Spectrum

AbstractWe report new experimental data on the rotationally resolved room temperature absorption spectrum of CH

scholarly journals Vibrational Spectrum of HMX at CO2 Laser Wavelengths: A Combined DRIFT and LPAS Study

2012 ◽  
Vol 2012 ◽  
pp. 1-4 ◽  
Author(s):  
A. Puiu ◽  
G. Giubileo ◽  
S. Nunziante Cesaro
Keyword(s):  
Vibrational Spectrum ◽  
Spectral Range ◽  
Room Temperature ◽  
Spectroscopic Techniques ◽  
Absorption Bands ◽  
Laser Photoacoustic Spectroscopy ◽  
The Common ◽  
Diffuse Reflectance Infrared ◽  
Laser Light Source ◽  
Good Agreement

The vibrational spectrum of solid standard HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) was investigated. Two spectroscopic techniques were adopted for their different sensitivity and resolution. A preliminary survey of the absorption bands of the compound was performed in the 8000–400 cm−1 spectral range by employing the diffuse reflectance infrared Fourier transform (DRIFT) technique at room temperature. The high-resolution line spectrum of HMX was obtained in the 9.2–10.8 μm spectral range by laser photoacoustic spectroscopy (LPAS) method, using a line tuneable 10 W stabilised cw CO2 laser light source. By comparing the data collected with the two techniques in the common frequency range, a very good agreement was observed.

Electronic structure of the Peierls compound K0.9Mo6O17

2002 ◽  
Vol 12 (9) ◽  
pp. 95-96
Author(s):  
H. Guyot ◽  
H. Balaska ◽  
J. Marcus
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Fermi Level ◽  
Valence Band ◽  
Conduction Band ◽  
Room Temperature ◽  
Two Dimensional ◽  
Conduction Electrons ◽  
Peierls Transition ◽  
Good Agreement

The purple potassium bronze of molybdenum is a quasi two-dimensional compound showing a Peierls transition at 120 K. This transition is driven by the properties of the conduction electrons. In order to confirm the nature of the transition, we have investigated at room temperature the electronic structure of this oxide and established its band structure in the ΓK direction. A weak conduction band is detected, well separated from the valence band by a depleted region. The valence band shows several structures attributed to oxygen-type states and to the K3p shallow core level. The structures of the conduction band reveal the presence of at least two bands crossing the Fermi level, in relatively good agreement with the calculated band structure.

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