Showing papers by "Cristina Puzzarini published in 2001"

Millimetre-wave spectrum of HC17O+. Experimental and theoretical determination of the quadrupole coupling constant of the 17O nucleus

Abstract: The millimetre-wave spectrum of HC17O+ has been analyzed up to 348.2 GHz by recording the J = 2 1 and J = 4 3 rotational transitions. Present measurements and the previous detection of the J = 1 0 ...

Molecular structure of cis-1-chloro-2-fluoroethylene from ab initio calculations and microwave spectroscopy

Abstract: The molecular structure of cis-1-chloro-2-fluoroethylene has been investigated both theoretically and experimentally. As far as ab initio computations are concerned, the equilibrium geometry has been evaluated using the coupled-cluster approach [CCSD(T)] and basis sets of triple and quadruple zeta quality. Accurate results are presented. A recommended equilibrium geometry, obtained by adding ad hoc corrections, is also given. The centimetre and millimetre-wave spectra of the following 8 isotopomers have been observed: CD35ClCHF, CD37ClCHF, CH35ClCDF, CH37ClCDF, CD35ClCDF, CD37ClCDF, 13CH35ClCHF, CH35Cl13CHF. Ground state rotational and quartic centrifugal distortion constants and diagonal elements of the nuclear quadrupole tensor (for both 35Cl and 37Cl) have been accurately determined. The structure of cis-1-chloro-2-fluoroethylene has been experimentally determined for the first time by isotopic substitution, employing three independent methods. A comparison between the experimental and theoretical geometry is also presented.