A CAS SCF CI study of the hydrogen migration potential in protonated acetylene, C2H3

Lindh, Roland,1958-Department of Theoretical Chemistry, Lund University (författare)

A CAS SCF CI study of the hydrogen migration potential in protonated acetylene, C2H3+

CAS SCF CI studies have been performed on the protonated acetylene molecule, using extended Gaussian basis sets (C/5s, 4p,2d, lf/H/3s, 2p) of the general contraction type. Full geometry optimization has been performed for the classical and non-classicalstructures, and along a planar rearrangement path between these two structures. The non-classical bridged structure is found tobe about 4 kcahmol more stable than the classical one. A small barrier ( < 1 kcallmol ) is predicted along the rearrangement path.The proton affinity of acetylene has been calculated to have a value of 154.8 kcallmol, in good agreement with the experimentalestimate of 153.3 kcabmol. The rotationai constant for rotation around the CC bond has been determined to be 13.42 cm- ‘. Thestretching frequency for the bridging proton perpendicular to the CC bond was found to be 2100 cm-‘.

Ingår i:Chemical Physics Letters: Elsevier BV139:5, s. 407-4160009-26141873-4448

Av författaren/redakt...: Lindh, Roland, 1 ...; Roos, Björn O; Kraemer, Wolfgan ...

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