Excited electronic states of protonated acetylene. II. Anisotropy of the potential energy surface

Schneider, F.; Palma, A.; Semprini, E.; Gianturco, F. A.
August 1993
Journal of Chemical Physics;8/1/1993, Vol. 99 Issue 3, p1985
Academic Journal
Extensive ab initio configuration interaction calculations have been carried out for different directions of approach of a proton to a rigid acetylene molecule. The calculated potential energy curves of several singlet states are presented. The anisotropy we found allows us to explain features of the charge transfer mechanism during proton–acetylene collisions as observed in recent molecular beam experiments. An important theoretical conclusion is the preference of the linear approach of protons in collisions with acetylene for the formation of acetylene ions.


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