Ab initio calculation of energy levels of trivalent lanthanide ions

2018 ◽  
Vol 20 (21) ◽  
pp. 14564-14577 ◽  
Author(s):  
Alexandra Ya. Freidzon ◽  
Ilia A. Kurbatov ◽  
Vitaliy I. Vovna
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Lanthanide Complexes ◽  
Energy Levels ◽  
Emission Spectra ◽  
Lanthanide Ions ◽  
Computational Scheme ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Trivalent Lanthanide

A fully ab initio computational scheme employing CASSCF/XMCQDPT2/SO-CASSCF for the absorption and emission spectra of trivalent lanthanide complexes is presented.

scholarly journals Correction: Ab initio calculation of energy levels of trivalent lanthanide ions

2018 ◽  
Vol 20 (24) ◽  
pp. 16876-16876
Author(s):  
Alexandra Ya. Freidzon ◽  
Ilia A. Kurbatov ◽  
Vitaliy I. Vovna
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Energy Levels ◽  
Chem Phys ◽  
Lanthanide Ions ◽  
Trivalent Lanthanide ◽  
Phys Chem Chem Phys

Correction for ‘Ab initio calculation of energy levels of trivalent lanthanide ions’ by Alexandra Ya. Freidzon et al., Phys. Chem. Chem. Phys., 2018, 20, 14564–14577.

Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes

2019 ◽  
Vol 21 (19) ◽  
pp. 9769-9778 ◽  
Author(s):  
Philipp P. Hallmen ◽  
Hans-Joachim Werner ◽  
Daniel Kats ◽  
Samuel Lenz ◽  
Guntram Rauhut ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Lanthanide Complexes ◽  
Density Functional ◽  
Lanthanide Ions ◽  
Dynamical Correlation ◽  
Magnetic Exchange ◽  
Functional Theory

We present an efficient ab initio methodology to calculate magnetic exchange between lanthanide ions beyond density functional theory including dynamical correlation.

Ab initio simulation of pyrene spectra in water matrices

RSC Advances ◽  
2014 ◽  
Vol 4 (79) ◽  
pp. 42054-42065 ◽  
Author(s):  
A. Ya. Freidzon ◽  
R. R. Valiev ◽  
A. A. Berezhnoy
Keyword(s):  
Ab Initio ◽  
Emission Spectra ◽  
Large Cluster ◽  
Water Molecules ◽  
Ab Initio Simulation ◽  
Absorption And Emission ◽  
Water Ice ◽  
Absorption And Emission Spectra ◽  
Explicit Water

The absorption and emission spectra of free pyrene and pyrene in a water ice matrix were simulated ab initio with their vibronic profiles. Water ice was mimicked by a large cluster of explicit water molecules.

Ab initio calculations on the local structure and the 4f–5d absorption and emission spectra of -doped YAG

2008 ◽  
Vol 128 (8) ◽  
pp. 1248-1254 ◽  
Author(s):  
Jose Gracia ◽  
Luis Seijo ◽  
Zoila Barandiarán ◽  
Daniel Curulla ◽  
Hans Niemansverdriet ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Local Structure ◽  
Emission Spectra ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra
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