scholarly journals The first example of ab initio calculations of f–f transitions for the case of [Eu(DOTP)]5− complex—experiment versus theory

2016 ◽  
Vol 18 (40) ◽  
pp. 27808-27817 ◽  
Author(s):  
Rafał Janicki ◽  
Andrzej Kędziorski ◽  
Anna Mondry
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Single Crystals ◽  
Excited States ◽  
Electronic Transitions ◽  
Experiment Versus ◽  
The Eu

Structure, IR and UV-vis-NIR spectra of the [Eu(DOTP)]5− complex in single crystals were studied experimentally. Ab initio calculations of the excited states of the [Eu(DOTP)]5− complex provide new insights into the interpretation of the observed f–f electronic transitions spectra.

Ab initio calculations on the ground and excited states of InI

2003 ◽  
Vol 101 (19) ◽  
pp. 2963-2968 ◽  
Author(s):  
WENLI ZOU ◽  
MEIRONG LIN ◽  
XINZHENG YANG ◽  
BAOZHENG ZHANG
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States

Long-range behavior of the transition dipole moments of heteronuclear dimers XY (X, Y = Li, Na, K, Rb) based on ab initio calculations

2018 ◽  
Vol 20 (3) ◽  
pp. 1889-1896 ◽  
Author(s):  
E. A. Bormotova ◽  
S. V. Kozlov ◽  
E. A. Pazyuk ◽  
A. V. Stolyarov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Long Range ◽  
Internuclear Distance ◽  
Electronic Transition ◽  
Dipole Moments ◽  
Transition Dipole ◽  
Transition Dipole Moments

The electronic transition dipole moments between the ground and excited states converging to the lowest three dissociation limits of heteronuclear dimers XY (X, Y = Li, Na, K, Rb) were ab initio calculated and asymptotically analyzed at large internuclear distance.

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