Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416577 | Journal of Molecular Structure: THEOCHEM | 2010 | 8 Pages |
Abstract
Activation of the N-N and N-O bonds by La+ in nitrous oxide has been examined systematically using both DFT and CCSD(T) methods. The calculated results indicate that the reaction of La+ (3F, 1D) with N2O (X1â) including several reaction pathways and numerous isomers, leads to oxidation, LaO+ (1â, 3Î)Â +Â N2 (X1âg+) or nitration, LaN+ (2â+, 4â+)Â +Â NO (X1â). The attack of the La+ on the O-end of N2O involves intersystem crossing (ISC) between singlet and triplet state potential-energy surfaces (PESs). Thus, possible spin-inversion process is discussed by means of spin-orbit coupling (SOC) calculations. The probability values of the single (P1ISC) and double (P2ISC) passes are estimated at MECP are approximately 6.682Â ÃÂ 10â2 and 0.125, respectively. The calculated results also revealed that the O-transfer reaction is energetically more favorable than the N-transfer reaction on the both spin state PESs. These results are in good agreement with experimental observations.
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Authors
Hui-Wen Liu, Yong-Cheng Wang, Zhi-Yuan Geng, Ling-Ling Lv, Bing Yan, Qiang Wang, Dan-Dan Cui,