Citation: Xiao Min SUN, Da Cheng FENG, Zheng Ting CAI. Theoretical Study on the Long-lived Complexes for the Na+I₂ Collision System[J]. Chinese Chemical Letters, ;2004, 15(6): 749-752. shu

Theoretical Study on the Long-lived Complexes for the Na+I₂ Collision System

Institute of Theoretical Chemistry, Shandong University, Jinan 250100

Received Date: 19 May 2003

Fund Project: The authors acknowledge the support of the National Natural Science Foundation of China (No. 20173032) and Ph. D. Special Research Foundation of Chinese Education Department.

For the Na+I₂ collision system, theoretical study is performed on the QCISD(T) level by using ab initio method. The ab initio potential energy surfaces are got and on them the long-lived complexes are found and optimized. These results verify the crossed molecule beam experimental phenomenon and the detailed geometry structures are given for the first time. The role of the complexes in the reaction path is also described in detail.
- Nonadiabatic transition,
- ion-pair formation,
- two-state potential energy surface,
- long-lived complex
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