Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (03): 265-269.doi: 10.3866/PKU.WHXB20060302

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

LÜ Ling-Ling; WANG Yong-Cheng   

  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
  • Received:2005-08-08 Revised:2005-09-22 Published:2006-03-10
  • Contact: LÜ Ling-Ling E-mail:lvling100@163.com

Abstract: 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.

Key words: Au+(1S, 3D), N2O(1Σ+), Density functional theory, Reaction mechanism, Intersystem crossing