Excited states and absorption spectra of 2-β-diketonato-1,3,2-benzodioxaborol with aromatic substituents: Quantum-chemistry modeling

2015 ◽  
Vol 148 ◽  
pp. 60-65 ◽  
Author(s):  
M.V. Kazachek ◽  
I.V. Svistunova
Keyword(s):  
Quantum Chemistry ◽  
Absorption Spectra ◽  
Excited States ◽  
Chemistry Modeling

Electronic absorption, fluorescence and polarisation spectra of α,β-diamino-9,10-anthraquinones and their interpretation by the method of configuration analysis

1982 ◽  
Vol 47 (10) ◽  
pp. 2604-2614 ◽  
Author(s):  
Miloš Nepraš ◽  
Miloš Titz ◽  
Jürgen Fabian ◽  
Bohuslav Gaš
Keyword(s):  
Polyvinyl Alcohol ◽  
Absorption Spectra ◽  
Excited States ◽  
Wavelength Range ◽  
Electronic Absorption ◽  
Frequency Dependent ◽  
Absorption Frequency

On the basis of measurement of absorption frequency-dependent polarisation spectra of fluorescence (APF) and dichroism on oriented polyvinyl alcohol sheets, interpretation has been carried out of absorption spectra of α,β-diamino-9,10-anthraquinones in the wavelength range 250 to 600 nm. Character of the excited states has been investigated by the method of configuration analysis (PPP-CA).

scholarly journals Electronic Properties of Triangle Molybdenum Disulfide (MoS2) Clusters with Different Sizes and Edges

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 1157
Author(s):  
Songsong Wang ◽  
Changliang Han ◽  
Liuqi Ye ◽  
Guiling Zhang ◽  
Yangyang Hu ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Molecular Orbital ◽  
Electronic Structures ◽  
Edge States ◽  
Frontier Orbitals ◽  
Edge Structure ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital

The electronic structures and transition properties of three types of triangle MoS2 clusters, A (Mo edge passivated with two S atoms), B (Mo edge passivated with one S atom), and C (S edge) have been explored using quantum chemistry methods. The highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap of B and C is larger than that of A, due to the absence of the dangling of edge S atoms. The frontier orbitals (FMOs) of A can be divided into two categories, edge states from S3p at the edge and hybrid states of Mo4d and S3p covering the whole cluster. Due to edge/corner states appearing in the FMOs of triangle MoS2 clusters, their absorption spectra show unique characteristics along with the edge structure and size.

OPTICAL ABSORPTION SPECTRA OF ARSENIC AND PHOSPHORUS IN SILICON

1962 ◽  
Vol 40 (10) ◽  
pp. 1480-1489 ◽  
Author(s):  
J. W. Bichard ◽  
J. C. Giles
Keyword(s):  
Optical Absorption ◽  
Absorption Spectra ◽  
Excited States ◽  
Ground State ◽  
Absorption Lines ◽  
Full Width ◽  
Optical Absorption Spectra ◽  
Phosphorus Impurity ◽  
Line Widths ◽  
Phosphorus In Silicon

The optical absorption spectra of arsenic and phosphorus donor impurities in silicon have been studied under conditions of improved resolution. Absorption lines due to transitions from the impurity ground state to the excited states 2p0, 2p±, 3p0, 3p±, 4p0, 4 p±, and 5p0, and 5p± have been observed at 4.2° K. The relative intensities of some of these absorption lines are compared with existing experimental and theoretical estimates. The contribution of instrumental broadening to the observed line widths is assessed and natural line widths are estimated. The estimates indicate values for the natural line widths which are much less than those previously reported. For phosphorus impurity, the natural line widths are estimated to be less than 0.08 × 10−3 electron volts full width at half-maximum. The possibility of concentration broadening is discussed in connection with the arsenic data.

scholarly journals Excited-states of a rhenium carbonyl diimine complex: solvation models, spin–orbit coupling, and vibrational sampling effects

2017 ◽  
Vol 19 (40) ◽  
pp. 27240-27250 ◽  
Author(s):  
Sebastian Mai ◽  
Hugo Gattuso ◽  
Maria Fumanal ◽  
Aurora Muñoz-Losa ◽  
Antonio Monari ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Excited States ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Implicit Solvation ◽  
Td Dft ◽  
Rhenium Carbonyl ◽  
Solvation Models ◽  
P Absorption

Absorption spectra of [Re(CO)3(imidazole)(phenanthroline)]+ were computed using TD-DFT with QM/MM, frozen-density embedding, and implicit solvation models.

The origins of the colours of natural yellow, blue, and green sapphires

1972 ◽  
Vol 25 (7) ◽  
pp. 1371 ◽  
Author(s):  
J Ferguson ◽  
PE Fielding
Keyword(s):  
Temperature Dependence ◽  
Absorption Spectra ◽  
Excited States ◽  
Exchange Parameter ◽  
Nearest Neighbour ◽  
Electronic Excitations ◽  
Heisenberg Exchange ◽  
Synthetic Crystals

An analysis of the absorption spectra of natural yellow sapphires shows that the absorption is due to single Fe3+ ions and pairs of ions Fe3+-O2--Fe3+. Assignments of all levels from the 4G, 4P, and 4D have been made as well as four simultaneous electronic excitations of a pair of ions. The temperature dependence of the intensity of the pair absorption shows that one pair is mainly involved, probably the fourth- nearest neighbour pair. The value of the Heisenberg exchange parameter (J Sa. Sb) lies in the range 30-40 K. Estimates of this parameter for various excited states have been made. Synthetic yellow sapphires have spectra which duplicate the natural specimens. Blue and green natural sapphires have, in addition to the bands present in the spectra of yellow sapphires, spectra with bands at 17800 (┴C), 14200 (//c), 11500 (┴C), and 10000 om-1 (//c). The first two can be linked to Fe,Ti pairs and the evidence favours the nearest neighbour pair Ti4+-O2?Fe2+ for the 17800 cm-1 band and possibly the first neighbour pair for the 14200 cm-1 band. The second two can be produced in synthetic crystals by growth from fluoride-containing flux and the evidence supports an explanation involving second-nearest neighbour pairs Fe2+- O2--Fe3+ for the 11500 cm-1 absorption and first neighbours for the 10000 om-1 absorption.

Studies on the Quantum Chemistry for the Low-lying Excited States of ZnNe

2000 ◽  
Vol 16 (03) ◽  
pp. 238-242
Author(s):  
Li Xi-Ping ◽  
◽  
Tu Xue-Yan
Keyword(s):  
Quantum Chemistry ◽  
Excited States
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