A CAS SCF CI study of the hydrogen migration potential in protonated acetylene, C2H3+
作者： Roland Lindh , Bjorn O. Roos , Wolfgang P. Kraemer
DOI: 10.1016/0009-2614(87)80582-1
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摘要: Abstract CAS SCF CI studies have been performed on the protonated acetylene molecule, using extended Gaussian basis sets (C/5s, 4p, 2d, 1f/H/3s, 2p) of general contraction type. Full geometry optimization has for classical and non-classical structures, along a planar rearrangement path between these two structures. The bridged structure is found to be about 4 kcal mol more stable than one. A small barrier ( ) predicted path. proton affinity calculated value 154.8 , in good agreement with experimental estimate 153.3 . rotational constant rotation around CC bond determined 13.42 cm−1. stretching frequency bridging perpendicular was 2100
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