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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

  • DOI - Digital Object Identifier

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

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

  • 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

  • EID of the result in the Scopus database