A comparative ab initio study of Br2*- and Br2 water clusters.

@article{Pathak2006ACA,
  title={A comparative ab initio study of Br2*- and Br2 water clusters.},
  author={Arup Kumar Pathak and Tulsi Mukherjee and Dilip Kumar Maity},
  journal={The Journal of chemical physics},
  year={2006},
  volume={124 2},
  pages={024322}
}
The work presents ab initio results on structure and electronic properties of Br2*-.nH2O(n=1-10) and Br2.nH2O(n=1-8) hydrated clusters to study the effects of an excess electron on the microhydration of the halide dimer. A nonlocal density functional, namely, Becke's half-and-half hybrid exchange-correlation functional is found to perform well on the… CONTINUE READING