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

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

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

Roos, Björn O (author)

Kraemer, Wolfgang P (author)

(creator_code:org_t)

Elsevier BV, 1987
1987
English.
In: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 139:5, s. 407-416

Related links:: https://urn.kb.se/re...; show more...; https://doi.org/10.1...; show less...

Abstract Subject headings

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-‘.

By the author/editor: Lindh, Roland, 1 ...; Roos, Björn O; Kraemer, Wolfgan ...

About the subject

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.