Tl(I)-the strongest structure-breaking metal ion in water? A quantum mechanical/molecular mechanical simulation study

@article{Vchirawongkwin2007TlItheSS,
  title={Tl(I)-the strongest structure-breaking metal ion in water? A quantum mechanical/molecular mechanical simulation study},
  author={Viwat Vchirawongkwin and Thomas S. Hofer and Bernhard R. Randolf and Bernd M. Rode},
  journal={Journal of computational chemistry},
  year={2007},
  volume={28 6},
  pages={1006-16}
}
Structural and dynamical properties of the Tl(I) ion in dilute aqueous solution have been investigated by ab initio quantum mechanics in combination with molecular mechanics. The first shell plus a part of the second shell were treated by quantum mechanics at Hartree-Fock level, the rest of the system was described by an ab initio constructed potential. The radial distribution functions indicate two different bond lengths (2.79 and 3.16 A) in the first hydration shell, in good agreement with… CONTINUE READING