Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations

2015 ◽  
Vol 142 (21) ◽  
pp. 214705 ◽  
Author(s):  
R. Webster ◽  
L. Bernasconi ◽  
N. M. Harrison
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Alkali Halide ◽  
Td Dft ◽  
Alkali Halide Crystals

scholarly journals Optical properties of alkali halide crystals

2020 ◽  
Vol 1697 ◽  
pp. 012253
Author(s):  
I Kaplunov ◽  
G Kropotov ◽  
V Rogalin ◽  
A Shahmin
Keyword(s):  
Optical Properties ◽  
Alkali Halide ◽  
Alkali Halide Crystals

Optical and nonlinear optical properties of Ln(Tp)2, where Ln = La,…,Lu and Tp = tris(pyrazolyl)borate: a DFT+TD-DFT study

2019 ◽  
Vol 43 (36) ◽  
pp. 14377-14389 ◽  
Author(s):  
Douniazed Hannachi ◽  
Mohamed Fahim Haroun ◽  
Ahlem Khireddine ◽  
Henry Chermette
Keyword(s):  
Optical Properties ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Rare Earths ◽  
Magnetic Moment ◽  
Nonlinear Optical ◽  
Dft Study ◽  
Dynamic Polarizability ◽  
Td Dft ◽  
Borate Complexes

DFT calculations of electronic, structural, thermodynamic properties, magnetic moment, static and dynamic polarizability and hyperpolarizability of Ln(Tp)2 (Ln = rare earths, Tp = ring-unsubstituted tris(pyrazolyl)borate) complexes.

MCD spectroscopy and TD-DFT calculations of a naphthalene-ring-bridged coplanar binuclear phthalocyanine dimer

2013 ◽  
Vol 17 (06n07) ◽  
pp. 489-500 ◽  
Author(s):  
John Mack ◽  
Xu Liang ◽  
Tatiana V. Dubinina ◽  
Larisa G. Tomilova ◽  
Tebello Nyokong ◽  
...  
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Singlet Oxygen ◽  
Magnetic Circular Dichroism ◽  
Basis Sets ◽  
Naphthalene Ring ◽  
B3lyp Functional ◽  
Td Dft

Magnetic circular dichroism (MCD) spectroscopy and TD-DFT calculations are used to analyze the electronic structure and optical properties of an alkyl-substituted naphthalene-ring-bridged coplanar binuclear phthalocyanine dimer. An analysis of the MCD spectrum of the naphthalene-ring-bridged dimer relative to those of benzene-bridged compounds reported previously, demonstrates that there is a significantly weaker interaction between the two phthalocyanine rings. TD-DFT results obtained using the B3LYP functional with 6–31G basis sets were found to be problematic. Closer agreement with the experimental data is obtained when the CAM-B3LYP functional is used instead. The naphthalene-ring-bridged compound is found to be unsuitable for use as a photosensitizer for the formation of singlet oxygen, because the ΦT values are negligible.

The optical properties of thallium-like impurities in alkali-halide crystals

1983 ◽  
Vol 32 (6) ◽  
pp. 823-905 ◽  
Author(s):  
A. Ranfagni ◽  
D. Mugnai ◽  
M. Bacci ◽  
G. Viliani ◽  
M.P. Fontana
Keyword(s):  
Optical Properties ◽  
Alkali Halide ◽  
Alkali Halide Crystals

Deformation changes of the optical properties of certain alkali-halide crystals

1973 ◽  
Vol 16 (12) ◽  
pp. 1695-1699
Author(s):  
V. N. Vishnevskii ◽  
I. V. Stefanskii ◽  
M. P. Kuzyk ◽  
Z. S. Kulik ◽  
L. N. Kulik
Keyword(s):  
Optical Properties ◽  
Alkali Halide ◽  
Alkali Halide Crystals

Optical limiting and singlet oxygen generation properties of phosphorus triazatetrabenzcorroles

2015 ◽  
Vol 19 (01-03) ◽  
pp. 192-204 ◽  
Author(s):  
Colin Mkhize ◽  
Jonathan Britton ◽  
John Mack ◽  
Tebello Nyokong
Keyword(s):  
Optical Properties ◽  
Dipole Moment ◽  
Dft Calculations ◽  
Singlet Oxygen ◽  
Electronic Structures ◽  
Optical Limiting ◽  
Oxygen Generation ◽  
Singlet Oxygen Generation ◽  
Td Dft ◽  
Benzene Rings

Novel phosphorus triazatetrabenzcorrole (TBC) tetrasubstituted at the α- and β-positions of the peripheral fused benzene rings with t-butylphenoxy substituents have been prepared and characterized. The effect of the substituents on the electronic structures and optical properties is investigated with TD-DFT calculations and MCD spectroscopy. The optical limiting properties have been investigated to examine whether the lower symmetry that results from the direct pyrrole–pyrrole bond and hence the permanent dipole moment that is introduced result in higher safety thresholds, relative to the values that have been reported for phthalocyanines. The suitability of the compounds for singlet oxygen applications has also been examined.

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