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Citation: WANG Yong-Cheng. Theoretical Studies on the Reaction Mechanism of Au⁺(¹S, ³D) and N₂O(¹Σ⁺)[J]. Acta Physico-Chimica Sinica, ;2006, 22(03): 265-269. doi: 10.3866/PKU.WHXB20060302 shu

Theoretical Studies on the Reaction Mechanism of Au⁺(¹S, ³D) and N₂O(¹Σ⁺)

1.
College of Life Science and Chemistry, Tianshui Normal University, Tianshui 741000, P. R. China; College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, P. R. China

Corresponding author: WANG Yong-Cheng,
Received Date: 8 August 2005
Available Online: 10 March 2006

The reaction of Au+(1S, 3D) ions with N2O(1Σ+) are studied by means of B3LYP/6-311+G*(the basis set of Au+ is(8s7p6d)/[6s5p3d]). The structures of all reactants, products, complexes, and transition structure have been optimized and characterized at the fundamental singlet and excited triplet electronic states. The calculated results show that two main reaction pathways [ Au+(1S) + N2O(1Σ+)→1NA-Complex-1→1NA-TS1→1NA-Complex-2→ 1NA-Crossing→[3OAuNN]+ and Au+(1S) + N2O(1Σ+) →1NB-Complex →1NB-Crossing →[AuNN(1Σ+)]+ + O(3P)] must proceed through a crossing point of the singlet and triplet surfaces and appear as “intersystem crossing”. Crossing points are located by means of the intrinsic reaction coordinate single point vertical excited approach. The mechanisms of spin inversion are discussed.
- Au+(1S, 3D); N2O(1Σ+); Density functional theory; Reaction mechanism; Intersystem crossing
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Theoretical Studies on the Reaction Mechanism of Au+(1S, 3D) and N2O(1Σ+)

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通讯作者: 陈斌, bchen63@163.com

Theoretical Studies on the Reaction Mechanism of Au⁺(¹S, ³D) and N₂O(¹Σ⁺)