On the bond angle in GeCl2 in the ground and the first excited (triplet) states; A density functional calculation

1986 ◽  
Vol 139 (1-2) ◽  
pp. 159-163 ◽  
Author(s):  
B. Delley ◽  
G. Solt
Keyword(s):  
Density Functional ◽  
Bond Angle ◽  
Triplet States ◽  
Density Functional Calculation ◽  
Excited Triplet ◽  
Excited Triplet States

Density Functional Study of Beryllium Clusters

2005 ◽  
Vol 1 (4) ◽  
pp. 210-219 ◽  
Author(s):  
Yan Sun ◽  
René Fournier
Keyword(s):  
Density Functional ◽  
Search Algorithm ◽  
Van Der Waals Interactions ◽  
Functional Study ◽  
Local Spin Density Approximation ◽  
Triplet States ◽  
Jellium Model ◽  
Excited Triplet ◽  
Quintet State ◽  
Excited Triplet States

Beryllium clusters Ben (n=2-20) were studied by Kohn-Sham theory with the local spin density approximation. We used a Tabu Search algorithm for structure optimization. The lowest energy structures fall into three distinct categories: compact structures typical of pairwise potentials for n=3–7; cage structures where all atoms have nearly equal coordinations for n=8–14; compact fragments of the hcp crystal at n =15–20. The electronic structure gradually evolves from van der Waals interactions (n =2,3) to metallic(n≥ 13). All clusters have singlet ground-states except n = 6 and n = 9 which are triplets. We also found low-lying excited triplet states at n=8 and 19 and a low-lying quintet state at n =7. In agreement with the jellium model, we find that clusters with n =4, 10, 17, and 20 atoms are especially stable and that the structures for n =4, 10, and 20 are quasi-spherical.

An apparatus for pulsed ESR and DNP experiments using optically excited triplet states down to liquid helium temperatures

2013 ◽  
Vol 234 ◽  
pp. 58-66 ◽  
Author(s):  
T.R. Eichhorn ◽  
M. Haag ◽  
B. van den Brandt ◽  
P. Hautle ◽  
W.Th. Wenckebach ◽  
...  
Keyword(s):  
Liquid Helium ◽  
Triplet States ◽  
Excited Triplet ◽  
Excited Triplet States

scholarly journals A 195Pt NMR study on zero-magnetic-field splitting and the phosphorescence properties in the excited triplet states of cyclometalated platinum(ii) complexes

2020 ◽  
Vol 49 (19) ◽  
pp. 6363-6367
Author(s):  
Soichiro Akagi ◽  
Sho Fujii ◽  
Noboru Kitamura
Keyword(s):  
Magnetic Field ◽  
Metal Complexes ◽  
Chemical Shifts ◽  
Zero Magnetic Field ◽  
Triplet States ◽  
Field Splitting ◽  
Excited Triplet ◽  
Nmr Chemical Shifts ◽  
Nmr Study ◽  
Excited Triplet States

The strength of zero-magnetic-field splitting in the excited triplet states of metal complexes is reflected in the metal NMR chemical shifts.

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