Experimental and theoretical studies of the reactions Y (a2D) + H2CO and Y (a2D) + CH3CHO.
The reactions of ground state Y (a(2)D) with H(2)CO and CH(3)CHO were studied at a range of collision energies in crossed molecular beams. For reaction with H(2)CO, three product channels were observed: formation of YH(2) + CO, YCO + H(2), and YHCO + H. Reaction with CH(3)CHO led to three analogous product channels involving formation of HYCH(3) + CO, YCH(2)CO + H(2), and YCH(3)CO + H. The calculated CCSD(T) energetics and DFT geometries for key intermediates in both reactions, together with RRKM theory, are used to calculate a priori the branching ratios between various product channels. These calculated values are compared to those obtained experimentally.
Schroden
Jonathan J
JJ
Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, USA.
Davis
H Floyd
HF
Bayse
Craig A
CA