A two-state reactivity rationale for the reaction of ta atom with acetonitrile in the gas phase

作者：Ji Dafang^*; Wang Yongcheng; Jin Yanzi; Lv Lngling; Wang Cuilan; Nian Jingyan

来源：International Journal of Quantum Chemistry, 2012, 112(23): 3685-3690.

DOI：10.1002/qua.23287

• density function theory
• spin-orbit coupling
• transition metal

The spin-forbidden reaction mechanism of Ta (4F, 5d36s2) with CH3CN, on two different potential surfaces (PESs) has been investigated at the B3LYP, MP2, and CCSD level of theory. Crossing points between the PESs are located using different methods, and possible spin inversion processes are discussed by means of spin-orbit coupling calculations. As a result, the reaction system will change its spin multiplicities near this crossing seam, leading to a significant decrease in the barrier of 2-4TS3 from 24.17 to 5.36 kcal/mol, which makes the reaction access to a lower energy pathway and accelerate the reaction rate.

• 出版日期2012-12-5
• 单位西北师范大学