Theoretical approach to the interaction between Iodine and hydroxylated compounds in the gas phase.

Malisa S. Chiappero and Gustavo A. Arguello

INFIQC, Dpto de Fisico-Quimica, Facultad de Ciencias Quimicas, Universidad Nacional de Cordoba, C.C. 61, Suc. 16 5016 Cordoba, Republica Argentina.
The collisional deactivation of I (2P1/2) with water and the first members of the aliphatic alcohol family bearing up to four carbons atoms was experimentally measured using time resolved atomic absorption spectroscopy at 206.2 nm.(1) A theoretical study was carried out, using semiempirical and ab-initio methods(2), that showed a good correlation between the quencher's LUMO energy and the spin-orbit relaxation rate constants. This correlation suggests that an interaction between the collision partners develops which plays an important role in the deactivation process.

Citations

  1. (1) M.S. Chiappero, R.G. Badini and G.A. Arguello. Int. J. Chem. Kinet. (submitted) (2)a-Gaussian 92 /DFT , Rev. G3 , Gaussian Inc., Pitsburg PA, 1993. b- GAMMES, QCPE Bull.10, 52, 1990