Anomalous magnetism of uranium(IV)-oxo and -imido complexes reveals unusual doubly degenerate electronic ground states

Chem ◽  
2021 ◽  
Vol 7 (6) ◽  
pp. 1666-1680
Author(s):  
John A. Seed ◽  
Letitia Birnoschi ◽  
Erli Lu ◽  
Floriana Tuna ◽  
Ashley J. Wooles ◽  
...  
Keyword(s):  
Ground States ◽  
Imido Complexes ◽  
Electronic Ground

Millimeter- and submillimeter-wave spectra of AuCl and AuBr in the X1Σ+ electronic ground states

2003 ◽  
Vol 220 (2) ◽  
pp. 155-161 ◽  
Author(s):  
Toshiaki Okabayashi ◽  
Emi Yamazaki ◽  
Kazuhiro Tsukamoto ◽  
Mitsutoshi Tanimoto
Keyword(s):  
Ground States ◽  
Submillimeter Wave ◽  
Wave Spectra ◽  
Electronic Ground

Electronic ground states of manganocene and 1,1'-dimethylmanganocene

1974 ◽  
Vol 96 (25) ◽  
pp. 7669-7674 ◽  
Author(s):  
Mary E. Switzer ◽  
Richard Wang ◽  
Michael F. Rettig ◽  
August H. Maki
Keyword(s):  
Ground States ◽  
Electronic Ground

Hyperfine Structure of the Electronic Ground States ofRb85andRb87

1962 ◽  
Vol 127 (2) ◽  
pp. 524-528 ◽  
Author(s):  
S. Penselin ◽  
T. Moran ◽  
V. W. Cohen ◽  
G. Winkler
Keyword(s):  
Hyperfine Structure ◽  
Ground States ◽  
Electronic Ground

Tuning electronic ground states by using chemical pressure on quasi-two dimensionalβ″-(BEDT-TTF)4[(H3O)M(C2O4)3]·Y

2006 ◽  
Vol 142 (3-4) ◽  
pp. 253-256 ◽  
Author(s):  
A. I. Coldea ◽  
A. F. Bangura ◽  
J. Singleton ◽  
A. Ardavan ◽  
A. Akutsu-Sato ◽  
...  
Keyword(s):  
Ground States ◽  
Chemical Pressure ◽  
Electronic Ground

Theoretical Study of the Dissociation and Isomerization of NCS

2003 ◽  
Vol 217 (3) ◽  
pp. 255-264 ◽  
Author(s):  
M. Diehr ◽  
G. Chambaud ◽  
H.-J. Werner
Keyword(s):  
Excited States ◽  
Dissociation Energy ◽  
Ground State ◽  
Spectroscopic Data ◽  
Large Scale ◽  
Theoretical Study ◽  
Ground States ◽  
Electronic Ground State ◽  
Barrier Heights ◽  
Electronic Ground

AbstractLarge scale MRCI calculations have been performed to study the electronic ground state and low-lying excited states of the NCS molecule and its isomers. The isomer CNS is found to be stable and linear. It lies 1.29 eV higher in energy than NCS, while CSN has a much higher energy and is unstable. The dissociation energy of the NCS isomer has been calculated to be 4.25 eV. The isomerization paths between the 2Π ground states of both isomers have been mapped by CASSCF and MRCI calculations. The barriers for the NCS → CNS isomerization in 2A′ and 2A″ symmetry have cyclic forms and the barrier heights have been calculated to be 2.71 eV and 2.44 eV, respectively (MRCI). For both isomers, the collinear dissociation paths to the (diatomic + atom) fragments have been investigated by CASSCF calculations. Spectroscopic data are given for the X2Π ground state and for the A2Σ+ state of CNS. The results are compared with the valence isoelectronic system NCO.

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