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Ab initio study on the reaction of Sc+ + CH4 → Sc+(SINGLE BOND)CH2 + H2

✍ Scribed by Song Ye; Nanhua Shi; Jianhua Huang; Shushan Dai

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
161 KB
Volume
62
Category
Article
ISSN
0020-7608

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✦ Synopsis

Ž 3 . Ž 1 . An ab initio study on the reaction of the ground state D and the excited state D of Sc q with methane was performed. Reaction channels on the singlet and triplet potential Ž . surface PES and the reaction mechanism are examined and discussed. Three regions of the potential surface was studied: the molecular complex, the C-H insertion products, and the transition states for the reaction. Comparisons between singlet and triplet PESs Ž 1 .

q show that the excited state D of Sc has more reactivity with methane than does the Ž 3 . ground state D due to the spin quantum number conservation with the more stable insertion intermediate.

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