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A CAS SCF CI study of the hydrogen migration potential in protonated acetylene, C2H3+
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
1987 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 139, no 5, 407-416 p.Article in journal (Refereed) Published
Abstract [en]

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-‘.

Place, publisher, year, edition, pages
1987. Vol. 139, no 5, 407-416 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-143956DOI: 10.1016/0009-2614(87)80582-1ISI: A1987K321300007OAI: oai:DiVA.org:uu-143956DiVA: diva2:391755
Available from: 2011-01-25 Created: 2011-01-25 Last updated: 2017-12-11Bibliographically approved

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Lindh, Roland

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