Issue 3, 2016

The experimental equilibrium structure of acetylene

Abstract

The empirical equilibrium structure of acetylene has been derived by exploiting the very precise experimental rotational constants available in the literature for the 10 isotopologues relative to all the possible combinations of H, D, 12C and 13C atoms. The geometry obtained when data for all species are fitted together is: re(CH) = 106.167(14) pm and re(CC) = 120.2866(72) pm. This determination shows some systematic residuals due to the singly D-substituted isotopologues. If we exclude such species from the fit, we obtain our most precise evaluation: re(CH) = 106.1689(23) pm and re(CC) = 120.2817(12) pm. The possibility of a breakdown of the Born–Oppenheimer approximation has also been tested.

Graphical abstract: The experimental equilibrium structure of acetylene

Article information

Article type
Paper
Submitted
06 Oct 2015
Accepted
01 Dec 2015
First published
02 Dec 2015

Phys. Chem. Chem. Phys., 2016,18, 1937-1944

Author version available

The experimental equilibrium structure of acetylene

F. Tamassia, E. Cané, L. Fusina and G. Di Lonardo, Phys. Chem. Chem. Phys., 2016, 18, 1937 DOI: 10.1039/C5CP05997F

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