Mixed uranyl and neptunyl cation–cation interaction-driven clusters: structures, energetic stability, and nuclear quadrupole interactions

2020 ◽  
Vol 22 (19) ◽  
pp. 10845-10852 ◽  
Author(s):  
Paweł Tecmer ◽  
Frank Schindler ◽  
Aleksandra Leszczyk ◽  
Katharina Boguslawski
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Quadrupole Interactions ◽  
Nuclear Quadrupole Interactions ◽  
Energetic Stability ◽  
Nuclear Quadrupole

We present a quantum-chemical study of mixed CCI clusters, their structures, energetic stability, and nuclear quadrupole interactions.

QUANTUM CHEMICAL STUDY OF POLYAROMATIC HYDROCARBONS IN HIGH MULTIPLICITY STATES

2007 ◽  
Vol 21 (26) ◽  
pp. 4507-4515 ◽  
Author(s):  
VOLODYMYR D. KHAVRYUCHENKO ◽  
YURIJ A. TARASENKO ◽  
VOLODYMYR V. STRELKO ◽  
OLEKSIY V. KHAVRYUCHENKO ◽  
VLADYSLAV V. LISNYAK
Keyword(s):  
Ab Initio ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Polyaromatic Hydrocarbons ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
High Multiplicity ◽  
Ab Initio Methods ◽  
Energetic Stability

A study of polyaromatic hydrocarbons by semiempirical PM3 and ab initio methods in MINI and STO 6G-31 bases has been performed for compounds with different numbers of rings. The optimized space and electronic structures have been derived. The multiplicity states effect on the energetic stability of the polyaromatic hydrocarbons is examined. It is shown that the high multiplicity states become more energetically preferable with the growth of the PAH size.

A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene de-rivatives

2018 ◽  
Vol 59 (1) ◽  
pp. 51-53
Author(s):  
M. V. Makarova ◽  
◽  
S. G. Semenov ◽  
R. R. Kostikov ◽  
◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study
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