A coupled-cluster ab initio study of triplet C[sub 3]H[sub 2] and the neutral-neutral reaction to

Ochsenfeld, Christian; Kaiser, Ralf I.
March 1997
Journal of Chemical Physics;3/8/1997, Vol. 106 Issue 10, p4141
Academic Journal
Presents ab initio calculations for the initially formed propenylidene collision complexes of molecular beam experiments. Importance of resolving energetics and properties of the intermediates; Agreement of computed reaction energies with results from molecular beam experiments; Advantages of the combination of crossed molecular beam experiments.


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