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The intrinsic reaction coordinate. An ab initio calculation for HNC→HCN and H−+CH4→CH4+H−

✍ Scribed by Ishida, Kazuhiro; Morokuma, Keiji; Komornicki, Andrew


Book ID
120528297
Publisher
American Institute of Physics
Year
1977
Tongue
English
Weight
589 KB
Volume
66
Category
Article
ISSN
0021-9606

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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 st