| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9577777 | Chemical Physics Letters | 2005 | 6 Pages |
Abstract
Quantum chemical ab initio calculations for the spin-rotation constants of difluorocarbene (CF2) and dichlorocarbene (CCl2) were carried out using coupled-cluster techniques with sequences of correlation-consistent basis sets. Theoretical best estimates were obtained using extrapolation to the complete basis-set limit and taking into account corrections for core correlation, additional diffuse functions and zero-point vibrational effects. It is demonstrated that such accurate theoretical estimates can be used either to support or to challenge the analysis of the experimental spectra and the reliability of the resulting data.
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Physical and Theoretical Chemistry
Authors
Cristina Puzzarini, Sonia Coriani, Antonio Rizzo, Jürgen Gauss,