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.

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.

Ab initio study of the isomerization HNC → HCN. I. Ab initio calculation of the HNC ⇌ HCN potential surface and the corresponding energy levels

1983 ◽  
Vol 82 (3) ◽  
pp. 317-336 ◽  
Author(s):  
Miljenko Perić ◽  
Mirjana Mladenović ◽  
Sigrid D. Peyerimhoff ◽  
Robert J. Buenker
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Potential Surface ◽  
Energy Levels ◽  
Ab Initio Study

scholarly journals Correction: Penetrating probability and cross section of the Li+–C60 encapsulation process through an ab initio molecular dynamics investigation

2018 ◽  
Vol 20 (41) ◽  
pp. 26786-26786
Author(s):  
Thi H. Ho ◽  
Yoshiyuki Kawazoe ◽  
Hung M. Le
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Cross Section ◽  
Chem Phys ◽  
Ab Initio Molecular Dynamics ◽  
Encapsulation Process ◽  
Phys Chem Chem Phys

Correction for ‘Penetrating probability and cross section of the Li+–C60 encapsulation process through an ab initio molecular dynamics investigation’ by Thi H. Ho et al., Phys. Chem. Chem. Phys., 2018, 20, 7007–7013.

4f and 5d energy levels of the divalent and trivalent lanthanide ions in M2Si5N8 (M=Ca, Sr, Ba)

2013 ◽  
Vol 197 ◽  
pp. 209-217 ◽  
Author(s):  
O.M. ten Kate ◽  
Z. Zhang ◽  
P. Dorenbos ◽  
H.T. Hintzen ◽  
E. van der Kolk
Keyword(s):  
Energy Levels ◽  
Lanthanide Ions ◽  
Trivalent Lanthanide

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.

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