Claudine Gutlé

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Born-Oppenheimer equilibrium structures, r(e)(BO), of the electronic ground state of the borazane (BH3NH3) molecule of C3v point-group symmetry are computed ab initio using the CCSD(T) method with basis sets up to quintuple-zeta quality. Inclusion of the counterpoise correction and extrapolation of the structural parameters to the complete basis set limit(More)
Within the context of metal biotoxicity, electrospray ionization mass spectrometry experiments (ESIMS) have recently been performed by us on the pyrimidine nucleobases (B) uracil and thymine complexed with lead(II) [Int. J. Mass. Spectrom. 2005, 243, 279]. Among the ions detected, [Pb(B)-H]+ complexes, where the base has been deprotonated, have been(More)
Photoionization mass spectrometry (PIMS) has been used to study the dissociative ionization of three anthropogenic atmospheric aerosol precursors (o-xylene, 2-methylstyrene, indene) and five of their main atmospheric degradation products (o-tolualdehyde, 2-methylphenol, o-toluic acid, phthalic acid, and phthaldialdehyde). Ionization and fragment appearance(More)
Coupled-cluster calculations starting from exchange-only local-density approximation ͑XLDA͒, Krieger-Li-Iafrate ͑KLI͒, and Kohn-Sham ͑KS͒ wave functions are compared with those using the Hartree-Fock ͑HF͒ determinant as a reference. The total energies are found to be close, the difference being maximally 2 mhartree in the systems studied ͑the first terms in(More)
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