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Statements

Subject Item
n2:RIV%2F61388955%3A_____%2F06%3A00049219%21RIV07-AV0-61388955
rdf:type
n13:Vysledek skos:Concept
dcterms: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). ... 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). ... 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; ...
dcterms:title
CuNO2 and Cu+NO2 revisited: A comparative ab initio and DFT study CuNO2 and Cu+NO2 revisited: A comparative ab initio and DFT study CuNO2 a Cu+NO2 znovu spoctene: Porovnavajici ab initio a DFT studie
skos:prefLabel
CuNO2 and Cu+NO2 revisited: A comparative ab initio and DFT study CuNO2 a Cu+NO2 znovu spoctene: Porovnavajici ab initio a DFT studie CuNO2 and Cu+NO2 revisited: A comparative ab initio and DFT study
skos:notation
RIV/61388955:_____/06:00049219!RIV07-AV0-61388955
n3:strany
997;1008
n3:aktivita
n10:Z n10:P
n3:aktivity
P(1ET400400413), Z(AV0Z40400503)
n3:cisloPeriodika
4
n3:dodaniDat
n5:2007
n3:domaciTvurceVysledku
n8:5943191 n8:5630134
n3:druhVysledku
n15:J
n3:duvernostUdaju
n14:S
n3:entitaPredkladatele
n9:predkladatel
n3:idSjednocenehoVysledku
470157
n3:idVysledku
RIV/61388955:_____/06:00049219
n3:jazykVysledku
n4:eng
n3:klicovaSlova
DFT study; transition metal atoms; quadratic configuration interaction
n3:klicoveSlovo
n17:quadratic%20configuration%20interaction n17:DFT%20study n17:transition%20metal%20atoms
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[1718E55C809D]
n3:nazevZdroje
Journal of Chemical Theory and Computation
n3:obor
n18:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
2
n3:projekt
n12:1ET400400413
n3:rokUplatneniVysledku
n5:2006
n3:svazekPeriodika
2
n3:tvurceVysledku
Sklenák, Štěpán Hrušák, Jan
n3:zamer
n6:AV0Z40400503
s:issn
1549-9618
s:numberOfPages
11