6533b821fe1ef96bd127b9ee

RESEARCH PRODUCT

Critical analysis of the spin-rotation constants of CF2 and CCl2: A theoretical investigation

Sonia CorianiAntonio RizzoCristina PuzzariniJürgen Gauss

subject

DifluorocarbeneBasis (linear algebra)ExtrapolationGeneral Physics and AstronomySpectral lineComputational physicschemistry.chemical_compoundchemistryAb initio quantum chemistry methodsLimit (mathematics)Physical and Theoretical ChemistryAtomic physicsRotation (mathematics)Spin-½

description

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. 2005 Elsevier B.V. All rights reserved.

yearjournalcountryeditionlanguage
2005-06-01Chemical Physics Letters
https://doi.org/10.1016/j.cplett.2005.04.099