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Sökning: WFRF:(Ajitha D)

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1.
  • Ajitha, D, et al. (författare)
  • Spin-orbit ab initio study of alkyl halide dissociation via electronic curve crossing
  • 2004
  • Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 121:12, s. 5761-5766
  • Tidskriftsartikel (refereegranskat)abstract
    • An ab initio study of the role of electronic curve crossing in the photodissociation dynamics of the alkyl halides is presented. Recent experimental studies show that curve crossing plays a deterministic role in deciding the channel of dissociation. Coupled repulsive potential energy curves of the low-lying n-sigma* states are studied including spin-orbit and relativistic effects. Basis set including effect of core correlation is used. Ab initio vertical excitation spectra of CH3I and CF3I are in agreement with the experimental observation. The curve crossing region is around 2.371 Angstrom for CH3I and CF3I. The potential curves of the repulsive excited states have larger slope for CF3I, suggesting a higher velocity and decreased intersystem crossing probability on fluorination. We also report the potential curves and the region of curve crossing for CH3Br and CH3Cl.
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2.
  • Liu, Ya-Jun, et al. (författare)
  • Spin-orbit ab initio investigation of the photolysis of bromoiodomethane
  • 2006
  • Ingår i: ChemPhysChem. - : Wiley. - 1439-7641 .- 1439-4235. ; 7:4, s. 955-963
  • Tidskriftsartikel (refereegranskat)abstract
    • The photodissociation of bromoiodomethane has been investigated by spin-orbit ab initio calculations. The experimentally observed A- and B-bands and the corresponding photoproducts were assigned by multistate second-order multiconfigurationol perturbation theory in conjunction with spin-orbit interaction through complete active space state interaction potential energy curves, vertical excitation energies, and oscillator strengths of low-lying excited states. The present conclusions with respect to the dissociation process in the B-band are different compared with those of previous studies. The reaction between the iso-CH2,Br-I and iso-CH2I-Br species has also been studied. Finally, a set of stable excited states was identified for both isomers. These species might be of importance in the recombination process that follows the photodissociotion in a solvent.
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