CuNO2 and Cu+NO2 revisited: A comparative ab initio and DFT study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F06%3A00049219" target="_blank" >RIV/61388955:_____/06:00049219 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
CuNO2 and Cu+NO2 revisited: A comparative ab initio and DFT study
Original language description
We have reinvestigated CuNO2 and Cu+NO2 at ab initio as well as at pure and hybrid DFT levels of approximation employing large ANO basis sets. The systems were fully optimized using the CCSD(T), QCISD(T), BPW91, PBE, PBE0, and B3LYP methods. Several stationary points ( minima and transition structures) were found on the related potential energy surfaces (PES). The C-2v bidentate eta(2)-O, O isomer is calculated to be the most stable species on the CuNO2 PES, followed by two monodentate isomers-the C-s eta(1)-O and C-2v eta(1)-N species which are higher in energy by 12 and 14 kcal/mol, respectively, at CCSD(T)/Basis-II (where Basis-II is 21s15p10d6f4g/8s7p5d3f2g for Cu; 14s9p4d3f/5s4p3d2f for O and N). On the Cu+NO2 PES, the C-s monodentate eta(1)-O trans (0 kcal/mol) and cis (+ 3 kcal/mol at CCSD(T)/Basis-II) isomers are found, followed by the C-2v monodentate eta(1)-N isomer (+ 14 kcal/mol at CCSD/Basis-II). ...
Czech name
CuNO2 a Cu+NO2 znovu spoctene: Porovnavajici ab initio a DFT studie
Czech description
Znovu jsme vyšetřovali CuNO2 and Cu+NO2 na ab initio a též na čisté a hybridní DFT úrovni aproximací užívaje velké ANO bázové funkce. Tyto systémy byly plně optomalizovány užívaje CCSD(T), QCISD(T), BPW91, PBE, PBE0, and B3LYP metody. Několik stacionárních bodů (minima a transitní struktury) bylo nalezeno na příslušných površích potenciální energie (PES). C2v bidentate n2-O,O isomer je vypočten jako nejstabilnější species na CuNO2 PES, následován dvěma monodentate isomery - Cs 1-O and C2v n1-N species,které mají vyšší energii o 12 and 14 kcal/mol na CCSD(T)/Basis-II (kde Basis-II je 21s15p10d6f4g/8s7p5d3f2g for Cu; 14s9p4d3f/5s4p3d2f for O and N). Na Cu+NO2 PES, Cs monodentate n1-O trans (0 kcal/mol) a cis (+3 kcal/mol na CCSD(T)/Basis-II) isomery byly nalezeny, následovány C2v monodentate 1-N isomerem (+14 kcal/mol at CCSD/Basis-II). Na rozdíl od čisté DFT, hybridní DFT metody pracují rozumně dobře pro předpověď relativních stabilit (kromě pro n1-N CuNO2) and struktur; ...
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/1ET400400413" target="_blank" >1ET400400413: Development of a program environment for mathematic simulations and predictions in catalysis and electrocatalysis</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2006
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
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Volume of the periodical
2
Issue of the periodical within the volume
4
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
997-1008
UT code for WoS article
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EID of the result in the Scopus database
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