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• W2000725718 endingPage "128" @default.
• W2000725718 startingPage "122" @default.
• W2000725718 abstract "Abstract The potential energy surfaces for the La + CO 2 and La +  + CO 2 reactions have been theoretically investigated by using the DFT (B3LYP/ECP/6–311+G(2d)) level of theory. To obtain an accurate evaluation of the activation barrier and reaction energy, the QCISD(T) single-point calculations using the B3LYP structures were performed. Both ground and excited state potential energy surfaces are discussed. These results show that the reaction mechanism is insertion mechanism along the C–O bond activation branch. The reaction of La atom with CO 2 was shown to occur preferentially on the ground state (doublet) PES throughout the reaction process, and the experimentally observed species, has been explained according to the mechanisms revealed in this work. As for the reaction between La + cation with CO 2 , it involves potential energy curve-crossing which dramatically affects reaction mechanism, and the crossing points (CPs) have been localized by the approach suggested by Yoshizawa et al. Due to the intersystem crossing existing in the reaction process of La + with CO 2 , the intermediate (OLa( η 2 -CO)) + may not form. This mechanism is different from that of La + CO 2 system. All our theoretical results not only support the existing conclusions inferred from early experiment, but also complement the pathway and mechanism for this reaction." @default.
• W2000725718 created "2016-06-24" @default.
• W2000725718 creator A5025838203 @default.
• W2000725718 creator A5054813635 @default.
• W2000725718 date "2009-09-01" @default.
• W2000725718 modified "2023-09-27" @default.
• W2000725718 title "Carbon dioxide activation by La atom and La+ cation in the gas phase: A density functional theoretical study" @default.
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• W2000725718 doi "https://doi.org/10.1016/j.theochem.2009.06.004" @default.
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