Comparison of direct dynamics simulations with different electronic structure methods. F + CH3I with MP2 and DFT/B97-1

Physical Chemistry Chemical Physics - Tập 17 Số 4 - Trang 2589-2597
Rui Sun1,2,3, Collin J. Davda1,2,4,5, Jiaxu Zhang6,7,8,9,10, William L. Hase1,2,3
1Department of Chemistry and Biochemistry Texas Tech University, Lubbock, Texas 79409-1061 USA
2Lubbock
3Texas Tech. University
4Trinity Valley School
5Trinity Valley School, Fort Worth, Texas 76132-4553, USA
6Academy of Fundamental and Interdisciplinary Sciences
7Harbin 150080
8Harbin Institute of Technology
9Institute of Theoretical and Simulation Chemistry, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, P. R. China
10P. R. China

Tóm tắt

In previous work, ion imaging experiments and direct chemical dynamics simulations with DFT/B97-1 were performed to study the atomic-level dynamics of the F + CH3I → FCH3 + I SN2 reaction at different collision energies.

Từ khóa


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