The empirical equil. structure of acetylene has been derived by exploiting the very precise exptl. rotational consts. 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 detn. 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 approxn. has also been tested.
Tamassia, F., Cané, E., Fusina, L., Di Lonardo, G. (2016). The experimental equilibrium structure of acetylene. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18(3), 1937-1944 [10.1039/C5CP05997F].
The experimental equilibrium structure of acetylene
TAMASSIA, FILIPPO;CANE', ELISABETTA;FUSINA, LUCIANO;DI LONARDO, GIANFRANCO
2016
Abstract
The empirical equil. structure of acetylene has been derived by exploiting the very precise exptl. rotational consts. 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 detn. 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 approxn. has also been tested.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
