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- Lindh, Roland, 1958-, et al.
(författare)
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A CAS SCF CI study of the hydrogen migration potential in protonated acetylene, C2H3
- 1987
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Ingår i: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 139:5, s. 407-416
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Tidskriftsartikel (refereegranskat)abstract
- 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-‘.
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