An ab initio study of the reaction mechanism of Co[sup +]+NH[sub 3]

Taketsugu, Tetsuya; Gordon, Mark S.
May 1997
Journal of Chemical Physics;5/22/1997, Vol. 106 Issue 20, p8504
Academic Journal
Investigates the mechanism for nitrogen-hydrogen bond activation by a transition metal. Effective core potential and all-electron methods; Complete active space self-consistent field (CASSCF); Multireference configuration interaction (MR-SDCI); Multireference many body perturbation theory (MRMP) wave functions.


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