doi: 10.1063/1.1899123.
Pseudorotation motion in tetrahydrofuran: an ab initio study
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- PMID: 15945720
- DOI: 10.1063/1.1899123
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Pseudorotation motion in tetrahydrofuran: an ab initio study
J Chem Phys.
.
Abstract
The use of different models based on experimental information about the observed level splitings, rotational constants, and far-infrared transition frequencies leads to different predictions on the equilibrium geometry for tetrahydrofuran. High-level ab initio calculations [coupled cluster singles, doubles (triples)/complete basis set (second order Moller-Plesset triple, quadrupole, quintuple)+zero-point energy(anharmonic)] suggest that the equilibrium conformation of tetrahydrofuran is an envelope C(s) structure. The theoretical geometrical parameters might be helpful to plan further microwave spectroscopic studies in order to get a physical interpretation of the measurements.
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