Ab initio, crystal field and experimental spectroscopic studies of pure and Ni2+-doped KZnF3 crystals

2012 ◽  
Vol 136 (1) ◽  
pp. 90-102 ◽  
Author(s):  
M.G. Brik ◽  
G.A. Kumar ◽  
D.K. Sardar
Keyword(s):  
Ab Initio ◽  
Crystal Field ◽  
Spectroscopic Studies

Spectroscopic studies and crystal field calculation for Nd3+ in single crystal K2YF5

2003 ◽  
Vol 353 (1-2) ◽  
pp. 95-101 ◽  
Author(s):  
Min Yin ◽  
Yunfeng Li ◽  
Ning Dong ◽  
V.N. Makhov ◽  
N.M. Khaidukov ◽  
...  
Keyword(s):  
Single Crystal ◽  
Crystal Field ◽  
Spectroscopic Studies ◽  
Field Calculation

Spectroscopic studies and crystal-field analysis of U3+ ions in RbY2Cl7 single crystals

1997 ◽  
Vol 106 (8) ◽  
pp. 3067-3077 ◽  
Author(s):  
M. Karbowiak ◽  
J. Drozdzynski ◽  
K. M. Murdoch ◽  
N. M. Edelstein ◽  
S. Hubert
Keyword(s):  
Single Crystals ◽  
Crystal Field ◽  
Spectroscopic Studies ◽  
Field Analysis

Neutron-spectroscopic studies of the crystal field inErBa2Cu3Ox(6≤x≤7)

1993 ◽  
Vol 47 (10) ◽  
pp. 6027-6036 ◽  
Author(s):  
J. Mesot ◽  
P. Allenspach ◽  
U. Staub ◽  
A. Furrer ◽  
H. Mutka ◽  
...  
Keyword(s):  
Crystal Field ◽  
Spectroscopic Studies

Interpreting ab initio energy level calculations for the trivalent praseodymium ion using a parametrized crystal-field Hamiltonian

2020 ◽  
Vol 106 ◽  
pp. 109998
Author(s):  
Alexander J. Salkeld ◽  
Michael F. Reid ◽  
Jon-Paul R. Wells
Keyword(s):  
Energy Level ◽  
Ab Initio ◽  
Crystal Field

SYNTHESIS, CRYSTAL STRUCTURE, SPECTROSCOPIC STUDIES AND AB-INITIO CALCULATIONS ON THIRD-ORDER OPTICAL NONLINEARITY OF A FIVE-COORDINATE CHLOROIRON(III) COMPLEX

2007 ◽  
Vol 16 (03) ◽  
pp. 329-341 ◽  
Author(s):  
ASLI KARAKAS ◽  
EMINE DONMEZ ◽  
HULYA KARA ◽  
AYHAN ELMALI
Keyword(s):  
Ab Initio ◽  
Optical Nonlinearity ◽  
Spectroscopic Studies ◽  
Optical Measurements ◽  
Photon Absorption ◽  
X Ray Diffraction ◽  
Third Order ◽  
Hartree Fock ◽  
Vis Spectroscopy ◽  
Calculation Results

A five-coordinate chloroiron(III) complex has been synthesized and characterized by X-ray diffraction analysis and UV-Vis spectroscopy. The maximum one-photon absorption (OPA) wavelengths recorded by both linear optical measurements and quantum mechanical computations using the configuration interaction (CI) method are estimated to be shorter than 400 nm in the UV region, showing good optical transparency to visible light. To investigate the microscopic third-order nonlinear optical (NLO) behavior of the title compound, we have computed both dispersion-free (static) and also frequency-dependent (dynamic) linear polarizabilities (α) and second hyperpolarizabilities (γ) at λ = 825–1125 nm and 1050–1600 nm wavelength areas using the time-dependent Hartree–Fock (TDHF) method. The ab-initio calculation results with non-zero values on (hyper)polarizabilities indicate that the synthesized molecule might possess microscopic third-order NLO phenomena.

Solids modeled by ab initio crystal field methods. X. Structure of α‐glycine, β‐glycine, and γ‐glycine using a 15‐molecule cluster

1995 ◽  
Vol 103 (15) ◽  
pp. 6608-6616 ◽  
Author(s):  
Anik Peeters ◽  
C. Van Alsenoy ◽  
A. T. H. Lenstra ◽  
H. J. Geise
Keyword(s):  
Ab Initio ◽  
Crystal Field ◽  
Field Methods

Spectroscopic studies and dynamics of Nd3+ ions in RbY2Cl7 single crystals. Part II. Crystal-field analysis

2002 ◽  
Vol 277 (3) ◽  
pp. 361-372 ◽  
Author(s):  
M. Karbowiak ◽  
N.M. Edelstein ◽  
J. Drożdżyński ◽  
K. Kossowski
Keyword(s):  
Single Crystals ◽  
Crystal Field ◽  
Spectroscopic Studies ◽  
Field Analysis
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