期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 21, 期 7, 页码 3615-3625出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8cp04888f
关键词
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资金
- MIUR PRIN 2015 funds [2015F59J3R]
- Scuola Normale Superiore [GR16_B_TASINATO]
- University Ca' Foscari Venezia (ADiR funds)
- SNS
The equilibrium structure for 1-chloro-1-fluoroethene is reported. The structure has been obtained by a least-squares fit procedure using the available experimental ground-state rotational constants of eight isotopologues. Vibrational effects have been removed from the rotational constants using the vibration-rotation interaction constants derived from computed quadratic and cubic force fields obtained with the required quantum chemical calculations carried out by using both coupled cluster and density functional theory. The semi-experimental geometry obtained in this way has been also compared with the corresponding theoretical predictions obtained at the CCSD(T) level after extrapolation to the complete basis set limit and inclusion of core-valence corrections. These results allow completion of the molecular geometries of the isomers of chlorofluoroethene in addition to the cis and trans forms of 1-chloro-2-fluoroethene already published.
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